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

C150H190Cl3N19O16S6 — CID 157329888

About 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

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 (PubChem CID 157329888) has the molecular formula C150H190Cl3N19O16S6 and a molecular weight of 2814.05 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157329888
• Molecular Formula: C150H190Cl3N19O16S6
• Molecular Weight: 2814.05 g/mol
• Exact Mass: 2810.20
• IUPAC Name: 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
• SMILES: CC(C)CC1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)cc3)cc2[N+](=O)[O-])CC1.CC(C)N1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)cc3)cc2[N+](=O)[O-])CC1.CC(C)OC1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)cc3)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C51H65ClN6O5S2.C50H63ClN6O6S2.C49H62ClN7O5S2/c1-37(2)32-38-21-25-55(26-22-38)27-23-43(36-64-45-8-6-5-7-9-45)53-48-19-18-46(33-49(48)58(60)61)65(62,63)54-50(59)40-12-16-44(17-13-40)57-30-28-56(29-31-57)35-41-34-51(3,4)24-20-47(41)39-10-14-42(52)15-11-39;1-36(2)63-43-22-26-54(27-23-43)25-21-41(35-64-44-8-6-5-7-9-44)52-47-19-18-45(32-48(47)57(59)60)65(61,62)53-49(58)38-12-16-42(17-13-38)56-30-28-55(29-31-56)34-39-33-50(3,4)24-20-46(39)37-10-14-40(51)15-11-37;1-36(2)55-28-24-53(25-29-55)23-21-41(35-63-43-8-6-5-7-9-43)51-46-19-18-44(32-47(46)57(59)60)64(61,62)52-48(58)38-12-16-42(17-13-38)56-30-26-54(27-31-56)34-39-33-49(3,4)22-20-45(39)37-10-14-40(50)15-11-37/h5-19,33,37-38,43,53H,20-32,34-36H2,1-4H3,(H,54,59);5-19,32,36,41,43,52H,20-31,33-35H2,1-4H3,(H,53,58);5-19,32,36,41,51H,20-31,33-35H2,1-4H3,(H,52,58)/t43-;2*41-/m111/s1
• InChIKey: BFDXEZLGGHMFQJ-VESVLUBXSA-N
• XLogP: 30.02
• TPSA: 396.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 53
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2814.05
LogP ≤ 5	30.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)CC1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)cc3)cc2[N+](=O)[O-])CC1.CC(C)N1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)cc3)cc2[N+](=O)[O-])CC1.CC(C)OC1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)cc3)cc2[N+](=O)[O-])CC1.

What is the InChIKey of 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?

The InChIKey is BFDXEZLGGHMFQJ-VESVLUBXSA-N. The full InChI is InChI=1S/C51H65ClN6O5S2.C50H63ClN6O6S2.C49H62ClN7O5S2/c1-37(2)32-38-21-25-55(26-22-38)27-23-43(36-64-45-8-6-5-7-9-45)53-48-19-18-46(33-49(48)58(60)61)65(62,63)54-50(59)40-12-16-44(17-13-40)57-30-28-56(29-31-57)35-41-34-51(3,4)24-20-47(41)39-10-14-42(52)15-11-39;1-36(2)63-43-22-26-54(27-23-43)25-21-41(35-64-44-8-6-5-7-9-44)52-47-19-18-45(32-48(47)57(59)60)65(61,62)53-49(58)38-12-16-42(17-13-38)56-30-28-55(29-31-56)34-39-33-50(3,4)24-20-46(39)37-10-14-40(51)15-11-37;1-36(2)55-28-24-53(25-29-55)23-21-41(35-63-43-8-6-5-7-9-43)51-46-19-18-44(32-47(46)57(59)60)64(61,62)52-48(58)38-12-16-42(17-13-38)56-30-26-54(27-31-56)34-39-33-49(3,4)22-20-45(39)37-10-14-40(50)15-11-37/h5-19,33,37-38,43,53H,20-32,34-36H2,1-4H3,(H,54,59);5-19,32,36,41,43,52H,20-31,33-35H2,1-4H3,(H,53,58);5-19,32,36,41,51H,20-31,33-35H2,1-4H3,(H,52,58)/t43-;2*41-/m111/s1.

What are the key properties of 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?

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 has a molecular weight of 2814.05 g/mol, XLogP of 30.02, 53 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157329888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).