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

C145H162Cl6N20O15S6 — CID 161341368

About 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

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 (PubChem CID 161341368) has the molecular formula C145H162Cl6N20O15S6 and a molecular weight of 2830.14 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161341368
• Molecular Formula: C145H162Cl6N20O15S6
• Molecular Weight: 2830.14 g/mol
• Exact Mass: 2824.90
• IUPAC Name: 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
• SMILES: CCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1.CCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(C)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1.CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cn(C)cc5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-].Cl.Cl.Cl
• InChI: InChI=1S/C52H59ClN6O5S2.C48H52ClN7O6S2.C45H48ClN7O4S2.3ClH/c1-4-59-37(3)49(52(61)62)50(51(59)38-13-15-40(53)16-14-38)39-9-8-10-44(34-39)58-31-29-57(30-32-58)43-19-17-41(18-20-43)55-66(63,64)47-21-22-48(36(2)33-47)54-42(35-65-46-11-6-5-7-12-46)23-26-56-27-24-45(60)25-28-56;1-5-55-33(2)45(48(57)58)46(47(55)34-14-16-36(49)17-15-34)35-10-9-11-40(30-35)54-28-26-53(27-29-54)39-20-18-37(19-21-39)51-64(61,62)42-22-23-43(44(31-42)56(59)60)50-38(24-25-52(3)4)32-63-41-12-7-6-8-13-41;1-49(2)23-22-37(32-58-40-10-5-4-6-11-40)47-44-21-20-41(29-45(44)53(54)55)59(56,57)48-36-16-18-38(19-17-36)51-24-26-52(27-25-51)39-9-7-8-34(28-39)43-31-50(3)30-42(43)33-12-14-35(46)15-13-33;;;/h5-22,33-34,42,45,54-55,60H,4,23-32,35H2,1-3H3,(H,61,62);6-23,30-31,38,50-51H,5,24-29,32H2,1-4H3,(H,57,58);4-21,28-31,37,47-48H,22-27,32H2,1-3H3;3*1H/t42-;38-;37-;;;/m111.../s1
• InChIKey: BRZODSARHWCNGF-PVXAOJHLSA-N
• XLogP: 31.26
• TPSA: 399.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 51
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2830.14
LogP ≤ 5	31.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1.CCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(C)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1.CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cn(C)cc5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-].Cl.Cl.Cl.

What is the InChIKey of 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?

The InChIKey is BRZODSARHWCNGF-PVXAOJHLSA-N. The full InChI is InChI=1S/C52H59ClN6O5S2.C48H52ClN7O6S2.C45H48ClN7O4S2.3ClH/c1-4-59-37(3)49(52(61)62)50(51(59)38-13-15-40(53)16-14-38)39-9-8-10-44(34-39)58-31-29-57(30-32-58)43-19-17-41(18-20-43)55-66(63,64)47-21-22-48(36(2)33-47)54-42(35-65-46-11-6-5-7-12-46)23-26-56-27-24-45(60)25-28-56;1-5-55-33(2)45(48(57)58)46(47(55)34-14-16-36(49)17-15-34)35-10-9-11-40(30-35)54-28-26-53(27-29-54)39-20-18-37(19-21-39)51-64(61,62)42-22-23-43(44(31-42)56(59)60)50-38(24-25-52(3)4)32-63-41-12-7-6-8-13-41;1-49(2)23-22-37(32-58-40-10-5-4-6-11-40)47-44-21-20-41(29-45(44)53(54)55)59(56,57)48-36-16-18-38(19-17-36)51-24-26-52(27-25-51)39-9-7-8-34(28-39)43-31-50(3)30-42(43)33-12-14-35(46)15-13-33;;;/h5-22,33-34,42,45,54-55,60H,4,23-32,35H2,1-3H3,(H,61,62);6-23,30-31,38,50-51H,5,24-29,32H2,1-4H3,(H,57,58);4-21,28-31,37,47-48H,22-27,32H2,1-3H3;3*1H/t42-;38-;37-;;;/m111.../s1.

What are the key properties of 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?

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 has a molecular weight of 2830.14 g/mol, XLogP of 31.26, 51 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161341368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).