N-[4-[4-[3-[3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate;N-[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

C197H226Cl4F2N28O26P2S10 — CID 160542691

IUPACN-[4-[4-[3-[3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate;N-[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
SMILESCN(C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cn(CCN(C)C)nc5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-].CN(C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cnoc5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-].Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cc(F)cc(-c5c(S(C)(=O)=O)c(C)n(C(C)C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(OCOP(=O)(O)O)CC1)CSc1ccccc1.Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cc(F)cc(-c5c(S(C)(=O)=O)c(C)n(C(C)C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(OP(=O)(O)O)CC1)CSc1ccccc1
InChIInChI=1S/C54H65ClFN6O9PS3.C53H63ClFN6O8PS3.C47H54ClN9O4S2.C43H44ClN7O5S2/c1-37(2)62-39(4)54(74(5,66)67)52(53(62)40-11-13-42(55)14-12-40)41-32-43(56)34-47(33-41)61-29-27-60(28-30-61)46-17-15-44(16-18-46)58-75(68,69)50-19-20-51(38(3)31-50)57-45(35-73-49-9-7-6-8-10-49)21-24-59-25-22-48(23-26-59)70-36-71-72(63,64)65;1-36(2)61-38(4)53(72(5,65)66)51(52(61)39-11-13-41(54)14-12-39)40-32-42(55)34-46(33-40)60-29-27-59(28-30-60)45-17-15-43(16-18-45)57-73(67,68)49-19-20-50(37(3)31-49)56-44(35-71-48-9-7-6-8-10-48)21-24-58-25-22-47(23-26-58)69-70(62,63)64;1-52(2)24-23-39(34-62-42-11-6-5-7-12-42)49-45-22-21-43(32-46(45)57(58)59)63(60,61)51-38-17-19-40(20-18-38)54-26-28-55(29-27-54)41-10-8-9-36(31-41)44-33-56(30-25-53(3)4)50-47(44)35-13-15-37(48)16-14-35;1-48(2)22-21-35(30-57-38-9-4-3-5-10-38)46-41-20-19-39(28-42(41)51(52)53)58(54,55)47-34-15-17-36(18-16-34)49-23-25-50(26-24-49)37-8-6-7-32(27-37)40-29-45-56-43(40)31-11-13-33(44)14-12-31/h6-20,31-34,37,45,48,57-58H,21-30,35-36H2,1-5H3,(H2,63,64,65);6-20,31-34,36,44,47,56-57H,21-30,35H2,1-5H3,(H2,62,63,64);5-22,31-33,39,49,51H,23-30,34H2,1-4H3;3-20,27-29,35,46-47H,21-26,30H2,1-2H3/t45-;44-;39-;35-/m1100/s1
InChIKeyQWZQEJYGNLKXAY-FTKUZRIVSA-N
MW3964.57 g/mol
LogP39.95
Rot. Bonds75

About N-[4-[4-[3-[3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate;N-[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

N-[4-[4-[3-[3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate;N-[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (PubChem CID 160542691) has the molecular formula C197H226Cl4F2N28O26P2S10 and a molecular weight of 3964.57 g/mol. Its IUPAC name is N-[4-[4-[3-[3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate;N-[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[3-[3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate;N-[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
PubChem CID160542691
Molecular FormulaC197H226Cl4F2N28O26P2S10
Molecular Weight3964.57 g/mol
Exact Mass3959.26
IUPAC NameN-[4-[4-[3-[3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate;N-[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
SMILESCN(C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cn(CCN(C)C)nc5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-].CN(C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cnoc5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-].Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cc(F)cc(-c5c(S(C)(=O)=O)c(C)n(C(C)C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(OCOP(=O)(O)O)CC1)CSc1ccccc1.Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cc(F)cc(-c5c(S(C)(=O)=O)c(C)n(C(C)C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(OP(=O)(O)O)CC1)CSc1ccccc1
InChIInChI=1S/C54H65ClFN6O9PS3.C53H63ClFN6O8PS3.C47H54ClN9O4S2.C43H44ClN7O5S2/c1-37(2)62-39(4)54(74(5,66)67)52(53(62)40-11-13-42(55)14-12-40)41-32-43(56)34-47(33-41)61-29-27-60(28-30-61)46-17-15-44(16-18-46)58-75(68,69)50-19-20-51(38(3)31-50)57-45(35-73-49-9-7-6-8-10-49)21-24-59-25-22-48(23-26-59)70-36-71-72(63,64)65;1-36(2)61-38(4)53(72(5,65)66)51(52(61)39-11-13-41(54)14-12-39)40-32-42(55)34-46(33-40)60-29-27-59(28-30-60)45-17-15-43(16-18-45)57-73(67,68)49-19-20-50(37(3)31-49)56-44(35-71-48-9-7-6-8-10-48)21-24-58-25-22-47(23-26-58)69-70(62,63)64;1-52(2)24-23-39(34-62-42-11-6-5-7-12-42)49-45-22-21-43(32-46(45)57(58)59)63(60,61)51-38-17-19-40(20-18-38)54-26-28-55(29-27-54)41-10-8-9-36(31-41)44-33-56(30-25-53(3)4)50-47(44)35-13-15-37(48)16-14-35;1-48(2)22-21-35(30-57-38-9-4-3-5-10-38)46-41-20-19-39(28-42(41)51(52)53)58(54,55)47-34-15-17-36(18-16-34)49-23-25-50(26-24-49)37-8-6-7-32(27-37)40-29-45-56-43(40)31-11-13-33(44)14-12-31/h6-20,31-34,37,45,48,57-58H,21-30,35-36H2,1-5H3,(H2,63,64,65);6-20,31-34,36,44,47,56-57H,21-30,35H2,1-5H3,(H2,62,63,64);5-22,31-33,39,49,51H,23-30,34H2,1-4H3;3-20,27-29,35,46-47H,21-26,30H2,1-2H3/t45-;44-;39-;35-/m1100/s1
InChIKeyQWZQEJYGNLKXAY-FTKUZRIVSA-N
XLogP39.95
TPSA625.94 Ų
H-Bond Donors12
H-Bond Acceptors48
Rotatable Bonds75
Heavy Atoms269
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003964.57
LogP ≤ 539.95
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1048

Analyze N-[4-[4-[3-[3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate;N-[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide with MolForge

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Related Compounds

3-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrazole-5-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrazole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid;trihydrochloride
CID 158315817
5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-nitro-4-[[1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid
CID 154989551
5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]-3-fluorophenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[3-fluoro-4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid;4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid
CID 159211168
5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-methylsulfonyl-4-[[1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid
CID 175094492
3-[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidine-4-carbonyl]oxypropylphosphonic acid;[2-[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxy-2-oxoethyl]phosphonic acid
CID 167618425
N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid;trihydrochloride
CID 160581675
5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-ethyl-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;N-[4-[4-[3-[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;trihydrochloride
CID 161341368
4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;4-[3-bromo-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[2-fluoro-4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid
CID 157339375
4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[3-methyl-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid;5-(4-fluorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid
CID 158538880
[1-[(3R)-3-amino-4-phenylsulfanylbutyl]piperidin-4-yl] ditert-butyl phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;ditert-butyl piperidin-4-yl phosphate;1,2-dichloroethane;methane;N-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphanyl]-N-propan-2-ylpropan-2-amine;piperidin-4-ol;hydrofluoride
CID 161231753
[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate
CID 175962921
[1-[3-[4-[[4-[4-[3-[1-[1-(4-chlorophenyl)propan-2-yl]-5-methyl-4-methylsulfonylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate
CID 90284678

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-[3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate;N-[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[4-[3-[3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate;N-[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (CID 160542691) is N-[4-[4-[3-[3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate;N-[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-[3-[3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate;N-[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[4-[3-[3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate;N-[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is CN(C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cn(CCN(C)C)nc5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-].CN(C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cnoc5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-].Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cc(F)cc(-c5c(S(C)(=O)=O)c(C)n(C(C)C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(OCOP(=O)(O)O)CC1)CSc1ccccc1.Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cc(F)cc(-c5c(S(C)(=O)=O)c(C)n(C(C)C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(OP(=O)(O)O)CC1)CSc1ccccc1.
What is the InChIKey of N-[4-[4-[3-[3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate;N-[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is QWZQEJYGNLKXAY-FTKUZRIVSA-N. The full InChI is InChI=1S/C54H65ClFN6O9PS3.C53H63ClFN6O8PS3.C47H54ClN9O4S2.C43H44ClN7O5S2/c1-37(2)62-39(4)54(74(5,66)67)52(53(62)40-11-13-42(55)14-12-40)41-32-43(56)34-47(33-41)61-29-27-60(28-30-61)46-17-15-44(16-18-46)58-75(68,69)50-19-20-51(38(3)31-50)57-45(35-73-49-9-7-6-8-10-49)21-24-59-25-22-48(23-26-59)70-36-71-72(63,64)65;1-36(2)61-38(4)53(72(5,65)66)51(52(61)39-11-13-41(54)14-12-39)40-32-42(55)34-46(33-40)60-29-27-59(28-30-60)45-17-15-43(16-18-45)57-73(67,68)49-19-20-50(37(3)31-49)56-44(35-71-48-9-7-6-8-10-48)21-24-58-25-22-47(23-26-58)69-70(62,63)64;1-52(2)24-23-39(34-62-42-11-6-5-7-12-42)49-45-22-21-43(32-46(45)57(58)59)63(60,61)51-38-17-19-40(20-18-38)54-26-28-55(29-27-54)41-10-8-9-36(31-41)44-33-56(30-25-53(3)4)50-47(44)35-13-15-37(48)16-14-35;1-48(2)22-21-35(30-57-38-9-4-3-5-10-38)46-41-20-19-39(28-42(41)51(52)53)58(54,55)47-34-15-17-36(18-16-34)49-23-25-50(26-24-49)37-8-6-7-32(27-37)40-29-45-56-43(40)31-11-13-33(44)14-12-31/h6-20,31-34,37,45,48,57-58H,21-30,35-36H2,1-5H3,(H2,63,64,65);6-20,31-34,36,44,47,56-57H,21-30,35H2,1-5H3,(H2,62,63,64);5-22,31-33,39,49,51H,23-30,34H2,1-4H3;3-20,27-29,35,46-47H,21-26,30H2,1-2H3/t45-;44-;39-;35-/m1100/s1.
What are the key properties of N-[4-[4-[3-[3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate;N-[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?
N-[4-[4-[3-[3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate;N-[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 3964.57 g/mol, XLogP of 39.95, 75 rotatable bonds, 12 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-[3-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate;N-[4-[4-[3-[5-(4-chlorophenyl)-1,2-oxazol-4-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2S)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 160542691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).