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)

C204H247Cl4F12N29O18S12 — CID 159573422

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;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)
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(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(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(CC6=C(c7ccc(Cl)cc7)CCC(C)(C)C6)CC5)ccc34)cc2C(F)(F)F)CC1.O=S=O.O=S=O.O=S=O.O=S=O
InChIInChI=1S/2C52H63ClF3N7O3S2.C51H62ClF3N8O2S2.C49H59ClF3N7O2S2.4O2S/c2*1-36(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;1-36(2)62-26-22-60(23-27-62)21-19-40(34-66-42-8-6-5-7-9-42)58-47-17-15-43(31-46(47)51(53,54)55)67(64,65)59-49-45-16-14-41(30-48(45)56-35-57-49)63-28-24-61(25-29-63)33-38-32-50(3,4)20-18-44(38)37-10-12-39(52)13-11-37;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/h2*5-17,30-31,35-36,40,42,59H,18-29,32-34H2,1-4H3,(H,57,58,60);5-17,30-31,35-36,40,58H,18-29,32-34H2,1-4H3,(H,56,57,59);6-18,27-28,33-34,38,56H,19-26,29-32H2,1-5H3,(H,54,55,57);;;;/t3*40-;38-;;;;/m1111..../s1
InChIKeyMICINZHOGVCKQW-WKDFHZDQSA-N
MW4148.00 g/mol
LogP43.12
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;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)

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) (PubChem CID 159573422) has the molecular formula C204H247Cl4F12N29O18S12 and a molecular weight of 4148.00 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;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).

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;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)
PubChem CID159573422
Molecular FormulaC204H247Cl4F12N29O18S12
Molecular Weight4148.00 g/mol
Exact Mass4142.45
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;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)
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(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(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(CC6=C(c7ccc(Cl)cc7)CCC(C)(C)C6)CC5)ccc34)cc2C(F)(F)F)CC1.O=S=O.O=S=O.O=S=O.O=S=O
InChIInChI=1S/2C52H63ClF3N7O3S2.C51H62ClF3N8O2S2.C49H59ClF3N7O2S2.4O2S/c2*1-36(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;1-36(2)62-26-22-60(23-27-62)21-19-40(34-66-42-8-6-5-7-9-42)58-47-17-15-43(31-46(47)51(53,54)55)67(64,65)59-49-45-16-14-41(30-48(45)56-35-57-49)63-28-24-61(25-29-63)33-38-32-50(3,4)20-18-44(38)37-10-12-39(52)13-11-37;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/h2*5-17,30-31,35-36,40,42,59H,18-29,32-34H2,1-4H3,(H,57,58,60);5-17,30-31,35-36,40,58H,18-29,32-34H2,1-4H3,(H,56,57,59);6-18,27-28,33-34,38,56H,19-26,29-32H2,1-5H3,(H,54,55,57);;;;/t3*40-;38-;;;;/m1111..../s1
InChIKeyMICINZHOGVCKQW-WKDFHZDQSA-N
XLogP43.12
TPSA533.06 Ų
H-Bond Donors8
H-Bond Acceptors47
Rotatable Bonds67
Heavy Atoms279
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004148.00
LogP ≤ 543.12
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;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) with MolForge

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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;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
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
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
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
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-[(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
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-4-(3-propan-2-ylazetidin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 176788413
7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[3-(4-propan-2-yloxypiperidin-1-yl)propylamino]phenyl]sulfanylquinazolin-4-amine
CID 145388142
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-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]-5-fluoroquinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide
CID 66909561
N-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 121483249
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

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;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)?
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;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) 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;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).
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;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)?
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;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) 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(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(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(CC6=C(c7ccc(Cl)cc7)CCC(C)(C)C6)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;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)?
The InChIKey is MICINZHOGVCKQW-WKDFHZDQSA-N. The full InChI is InChI=1S/2C52H63ClF3N7O3S2.C51H62ClF3N8O2S2.C49H59ClF3N7O2S2.4O2S/c2*1-36(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;1-36(2)62-26-22-60(23-27-62)21-19-40(34-66-42-8-6-5-7-9-42)58-47-17-15-43(31-46(47)51(53,54)55)67(64,65)59-49-45-16-14-41(30-48(45)56-35-57-49)63-28-24-61(25-29-63)33-38-32-50(3,4)20-18-44(38)37-10-12-39(52)13-11-37;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/h2*5-17,30-31,35-36,40,42,59H,18-29,32-34H2,1-4H3,(H,57,58,60);5-17,30-31,35-36,40,58H,18-29,32-34H2,1-4H3,(H,56,57,59);6-18,27-28,33-34,38,56H,19-26,29-32H2,1-5H3,(H,54,55,57);;;;/t3*40-;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;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)?
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) has a molecular weight of 4148.00 g/mol, XLogP of 43.12, 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;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) is sourced from PubChem (CID 159573422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).