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

C144H163Cl6N19O11S6 — CID 160581675

About 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

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 (PubChem CID 160581675) has the molecular formula C144H163Cl6N19O11S6 and a molecular weight of 2741.13 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160581675
• Molecular Formula: C144H163Cl6N19O11S6
• Molecular Weight: 2741.13 g/mol
• Exact Mass: 2735.92
• IUPAC Name: 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
• SMILES: Cc1cc(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C.Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)O)c(C)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(O)CC1)CSc1ccccc1.Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cc(C)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN(C)C)CSc1ccccc1.Cl.Cl.Cl
• InChI: InChI=1S/C51H57ClN6O5S2.C47H53ClN6O2S2.C46H50ClN7O4S2.3ClH/c1-35-32-46(20-21-47(35)53-41(34-64-45-10-5-4-6-11-45)22-25-56-26-23-44(59)24-27-56)65(62,63)54-40-16-18-42(19-17-40)57-28-30-58(31-29-57)43-9-7-8-38(33-43)49-48(51(60)61)36(2)55(3)50(49)37-12-14-39(52)15-13-37;1-34-30-44(22-23-46(34)49-40(24-25-51(3)4)33-57-43-12-7-6-8-13-43)58(55,56)50-39-18-20-41(21-19-39)53-26-28-54(29-27-53)42-11-9-10-37(32-42)45-31-35(2)52(5)47(45)36-14-16-38(48)17-15-36;1-33-29-43(46(51(33)4)34-13-15-36(47)16-14-34)35-9-8-10-40(30-35)53-27-25-52(26-28-53)39-19-17-37(18-20-39)49-60(57,58)42-21-22-44(45(31-42)54(55)56)48-38(23-24-50(2)3)32-59-41-11-6-5-7-12-41;;;/h4-21,32-33,41,44,53-54,59H,22-31,34H2,1-3H3,(H,60,61);6-23,30-32,40,49-50H,24-29,33H2,1-5H3;5-22,29-31,38,48-49H,23-28,32H2,1-4H3;3*1H/t41-;40-;38-;;;/m111.../s1
• InChIKey: IKBMZYPNJANPPT-VFURNVIASA-N
• XLogP: 31.30
• TPSA: 319.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 47
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2741.13
LogP ≤ 5	31.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C.Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)O)c(C)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(O)CC1)CSc1ccccc1.Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cc(C)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN(C)C)CSc1ccccc1.Cl.Cl.Cl.

What is the InChIKey of 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?

The InChIKey is IKBMZYPNJANPPT-VFURNVIASA-N. The full InChI is InChI=1S/C51H57ClN6O5S2.C47H53ClN6O2S2.C46H50ClN7O4S2.3ClH/c1-35-32-46(20-21-47(35)53-41(34-64-45-10-5-4-6-11-45)22-25-56-26-23-44(59)24-27-56)65(62,63)54-40-16-18-42(19-17-40)57-28-30-58(31-29-57)43-9-7-8-38(33-43)49-48(51(60)61)36(2)55(3)50(49)37-12-14-39(52)15-13-37;1-34-30-44(22-23-46(34)49-40(24-25-51(3)4)33-57-43-12-7-6-8-13-43)58(55,56)50-39-18-20-41(21-19-39)53-26-28-54(29-27-53)42-11-9-10-37(32-42)45-31-35(2)52(5)47(45)36-14-16-38(48)17-15-36;1-33-29-43(46(51(33)4)34-13-15-36(47)16-14-34)35-9-8-10-40(30-35)53-27-25-52(26-28-53)39-19-17-37(18-20-39)49-60(57,58)42-21-22-44(45(31-42)54(55)56)48-38(23-24-50(2)3)32-59-41-11-6-5-7-12-41;;;/h4-21,32-33,41,44,53-54,59H,22-31,34H2,1-3H3,(H,60,61);6-23,30-32,40,49-50H,24-29,33H2,1-5H3;5-22,29-31,38,48-49H,23-28,32H2,1-4H3;3*1H/t41-;40-;38-;;;/m111.../s1.

What are the key properties of 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?

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 has a molecular weight of 2741.13 g/mol, XLogP of 31.30, 47 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 160581675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).