N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;tetrakis(sulfur dioxide)

C200H231Cl4F12N29O18S12 — CID 161372590

IUPACN-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;tetrakis(sulfur dioxide)
SMILESCC(C)CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)ccc23)cc1C(F)(F)F.CC(C)N1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)Nc3ncnc4cc(N5CCN(Cc6ccccc6-c6ccc(Cl)cc6)CC5)ccc34)cc2C(F)(F)F)CC1.CC(C)OC1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)Nc3ncnc4cc(N5CCN(CC6=C(c7ccc(Cl)cc7)CCC(C)(C)C6)CC5)ccc34)cc2C(F)(F)F)CC1.CC(C)OC1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)Nc3ncnc4cc(N5CCN(Cc6ccccc6-c6ccc(Cl)cc6)CC5)ccc34)cc2C(F)(F)F)CC1.O=S=O.O=S=O.O=S=O.O=S=O
InChIInChI=1S/C52H63ClF3N7O3S2.C50H55ClF3N7O3S2.C49H54ClF3N8O2S2.C49H59ClF3N7O2S2.4O2S/c1-36(2)66-42-20-24-61(25-21-42)23-19-40(34-67-43-8-6-5-7-9-43)59-48-17-15-44(31-47(48)52(54,55)56)68(64,65)60-50-46-16-14-41(30-49(46)57-35-58-50)63-28-26-62(27-29-63)33-38-32-51(3,4)22-18-45(38)37-10-12-39(53)13-11-37;1-35(2)64-41-21-24-59(25-22-41)23-20-39(33-65-42-9-4-3-5-10-42)57-47-19-17-43(31-46(47)50(52,53)54)66(62,63)58-49-45-18-16-40(30-48(45)55-34-56-49)61-28-26-60(27-29-61)32-37-8-6-7-11-44(37)36-12-14-38(51)15-13-36;1-35(2)60-26-22-58(23-27-60)21-20-39(33-64-41-9-4-3-5-10-41)56-46-19-17-42(31-45(46)49(51,52)53)65(62,63)57-48-44-18-16-40(30-47(44)54-34-55-48)61-28-24-59(25-29-61)32-37-8-6-7-11-43(37)36-12-14-38(50)15-13-36;1-34(2)30-58(5)22-20-38(32-63-40-9-7-6-8-10-40)56-45-18-16-41(28-44(45)49(51,52)53)64(61,62)57-47-43-17-15-39(27-46(43)54-33-55-47)60-25-23-59(24-26-60)31-36-29-48(3,4)21-19-42(36)35-11-13-37(50)14-12-35;4*1-3-2/h5-17,30-31,35-36,40,42,59H,18-29,32-34H2,1-4H3,(H,57,58,60);3-19,30-31,34-35,39,41,57H,20-29,32-33H2,1-2H3,(H,55,56,58);3-19,30-31,34-35,39,56H,20-29,32-33H2,1-2H3,(H,54,55,57);6-18,27-28,33-34,38,56H,19-26,29-32H2,1-5H3,(H,54,55,57);;;;/t40-;2*39-;38-;;;;/m1111..../s1
InChIKeyVQQSWVZCLHDMOY-IQFPOMPBSA-N
MW4083.82 g/mol
LogP41.52
Rot. Bonds67

About N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;tetrakis(sulfur dioxide)

N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;tetrakis(sulfur dioxide) (PubChem CID 161372590) has the molecular formula C200H231Cl4F12N29O18S12 and a molecular weight of 4083.82 g/mol. Its IUPAC name is N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;tetrakis(sulfur dioxide).

Molecular Properties

Compound NameN-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;tetrakis(sulfur dioxide)
PubChem CID161372590
Molecular FormulaC200H231Cl4F12N29O18S12
Molecular Weight4083.82 g/mol
Exact Mass4078.33
IUPAC NameN-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;tetrakis(sulfur dioxide)
SMILESCC(C)CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)ccc23)cc1C(F)(F)F.CC(C)N1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)Nc3ncnc4cc(N5CCN(Cc6ccccc6-c6ccc(Cl)cc6)CC5)ccc34)cc2C(F)(F)F)CC1.CC(C)OC1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)Nc3ncnc4cc(N5CCN(CC6=C(c7ccc(Cl)cc7)CCC(C)(C)C6)CC5)ccc34)cc2C(F)(F)F)CC1.CC(C)OC1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)Nc3ncnc4cc(N5CCN(Cc6ccccc6-c6ccc(Cl)cc6)CC5)ccc34)cc2C(F)(F)F)CC1.O=S=O.O=S=O.O=S=O.O=S=O
InChIInChI=1S/C52H63ClF3N7O3S2.C50H55ClF3N7O3S2.C49H54ClF3N8O2S2.C49H59ClF3N7O2S2.4O2S/c1-36(2)66-42-20-24-61(25-21-42)23-19-40(34-67-43-8-6-5-7-9-43)59-48-17-15-44(31-47(48)52(54,55)56)68(64,65)60-50-46-16-14-41(30-49(46)57-35-58-50)63-28-26-62(27-29-63)33-38-32-51(3,4)22-18-45(38)37-10-12-39(53)13-11-37;1-35(2)64-41-21-24-59(25-22-41)23-20-39(33-65-42-9-4-3-5-10-42)57-47-19-17-43(31-46(47)50(52,53)54)66(62,63)58-49-45-18-16-40(30-48(45)55-34-56-49)61-28-26-60(27-29-61)32-37-8-6-7-11-44(37)36-12-14-38(51)15-13-36;1-35(2)60-26-22-58(23-27-60)21-20-39(33-64-41-9-4-3-5-10-41)56-46-19-17-42(31-45(46)49(51,52)53)65(62,63)57-48-44-18-16-40(30-47(44)54-34-55-48)61-28-24-59(25-29-61)32-37-8-6-7-11-43(37)36-12-14-38(50)15-13-36;1-34(2)30-58(5)22-20-38(32-63-40-9-7-6-8-10-40)56-45-18-16-41(28-44(45)49(51,52)53)64(61,62)57-47-43-17-15-39(27-46(43)54-33-55-47)60-25-23-59(24-26-60)31-36-29-48(3,4)21-19-42(36)35-11-13-37(50)14-12-35;4*1-3-2/h5-17,30-31,35-36,40,42,59H,18-29,32-34H2,1-4H3,(H,57,58,60);3-19,30-31,34-35,39,41,57H,20-29,32-33H2,1-2H3,(H,55,56,58);3-19,30-31,34-35,39,56H,20-29,32-33H2,1-2H3,(H,54,55,57);6-18,27-28,33-34,38,56H,19-26,29-32H2,1-5H3,(H,54,55,57);;;;/t40-;2*39-;38-;;;;/m1111..../s1
InChIKeyVQQSWVZCLHDMOY-IQFPOMPBSA-N
XLogP41.52
TPSA533.06 Ų
H-Bond Donors8
H-Bond Acceptors47
Rotatable Bonds67
Heavy Atoms275
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004083.82
LogP ≤ 541.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1047

Analyze N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;tetrakis(sulfur dioxide) with MolForge

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Launch Full Analysis

Related Compounds

N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;bis(N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide);N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;tetrakis(sulfur dioxide)
CID 159573422
N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]benzenesulfonamide
CID 159973097
4-[(4-amino-1-phenylsulfanylbutan-2-yl)amino]-N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 67118823
N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-[methyl(propan-2-yl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
CID 77215730
N-[7-[4-[[(5S)-2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 170584487
N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide
CID 87200565
N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2-(trifluoromethyl)benzenesulfonamide
CID 67118653
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-(2-methylpropyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide;4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]phenyl]sulfonylbenzamide;4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]phenyl]sulfonylbenzamide
CID 157329888
1-[(3R)-3-[4-[[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]sulfamoyl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid
CID 87275540
4-[[4-(3-aminopyrrolidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitrobenzenesulfonamide
CID 67118696
N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(2,6-dimethylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
CID 87200544
N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 67118686

Frequently Asked Questions

What is the IUPAC name of N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;tetrakis(sulfur dioxide)?
The IUPAC name of N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;tetrakis(sulfur dioxide) (CID 161372590) is N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;tetrakis(sulfur dioxide).
What is the SMILES notation for N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;tetrakis(sulfur dioxide)?
The canonical SMILES for N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;tetrakis(sulfur dioxide) is CC(C)CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)ccc23)cc1C(F)(F)F.CC(C)N1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)Nc3ncnc4cc(N5CCN(Cc6ccccc6-c6ccc(Cl)cc6)CC5)ccc34)cc2C(F)(F)F)CC1.CC(C)OC1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)Nc3ncnc4cc(N5CCN(CC6=C(c7ccc(Cl)cc7)CCC(C)(C)C6)CC5)ccc34)cc2C(F)(F)F)CC1.CC(C)OC1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)Nc3ncnc4cc(N5CCN(Cc6ccccc6-c6ccc(Cl)cc6)CC5)ccc34)cc2C(F)(F)F)CC1.O=S=O.O=S=O.O=S=O.O=S=O.
What is the InChIKey of N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;tetrakis(sulfur dioxide)?
The InChIKey is VQQSWVZCLHDMOY-IQFPOMPBSA-N. The full InChI is InChI=1S/C52H63ClF3N7O3S2.C50H55ClF3N7O3S2.C49H54ClF3N8O2S2.C49H59ClF3N7O2S2.4O2S/c1-36(2)66-42-20-24-61(25-21-42)23-19-40(34-67-43-8-6-5-7-9-43)59-48-17-15-44(31-47(48)52(54,55)56)68(64,65)60-50-46-16-14-41(30-49(46)57-35-58-50)63-28-26-62(27-29-63)33-38-32-51(3,4)22-18-45(38)37-10-12-39(53)13-11-37;1-35(2)64-41-21-24-59(25-22-41)23-20-39(33-65-42-9-4-3-5-10-42)57-47-19-17-43(31-46(47)50(52,53)54)66(62,63)58-49-45-18-16-40(30-48(45)55-34-56-49)61-28-26-60(27-29-61)32-37-8-6-7-11-44(37)36-12-14-38(51)15-13-36;1-35(2)60-26-22-58(23-27-60)21-20-39(33-64-41-9-4-3-5-10-41)56-46-19-17-42(31-45(46)49(51,52)53)65(62,63)57-48-44-18-16-40(30-47(44)54-34-55-48)61-28-24-59(25-29-61)32-37-8-6-7-11-43(37)36-12-14-38(50)15-13-36;1-34(2)30-58(5)22-20-38(32-63-40-9-7-6-8-10-40)56-45-18-16-41(28-44(45)49(51,52)53)64(61,62)57-47-43-17-15-39(27-46(43)54-33-55-47)60-25-23-59(24-26-60)31-36-29-48(3,4)21-19-42(36)35-11-13-37(50)14-12-35;4*1-3-2/h5-17,30-31,35-36,40,42,59H,18-29,32-34H2,1-4H3,(H,57,58,60);3-19,30-31,34-35,39,41,57H,20-29,32-33H2,1-2H3,(H,55,56,58);3-19,30-31,34-35,39,56H,20-29,32-33H2,1-2H3,(H,54,55,57);6-18,27-28,33-34,38,56H,19-26,29-32H2,1-5H3,(H,54,55,57);;;;/t40-;2*39-;38-;;;;/m1111..../s1.
What are the key properties of N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;tetrakis(sulfur dioxide)?
N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;tetrakis(sulfur dioxide) has a molecular weight of 4083.82 g/mol, XLogP of 41.52, 67 rotatable bonds, 8 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide;tetrakis(sulfur dioxide) is sourced from PubChem (CID 161372590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).