3-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrazole-5-carboxylic acid;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-methylpyrazole-3-carboxylic acid;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]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid;trihydrochloride

C143H158Cl6N22O17S6 — CID 158315817

About 3-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrazole-5-carboxylic acid;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-methylpyrazole-3-carboxylic acid;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]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid;trihydrochloride

3-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrazole-5-carboxylic acid;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-methylpyrazole-3-carboxylic acid;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]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid;trihydrochloride (PubChem CID 158315817) has the molecular formula C143H158Cl6N22O17S6 and a molecular weight of 2862.09 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrazole-5-carboxylic acid;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-methylpyrazole-3-carboxylic acid;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]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid;trihydrochloride.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrazole-5-carboxylic acid;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-methylpyrazole-3-carboxylic acid;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]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid;trihydrochloride
• PubChem CID: 158315817
• Molecular Formula: C143H158Cl6N22O17S6
• Molecular Weight: 2862.09 g/mol
• Exact Mass: 2856.86
• IUPAC Name: 3-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrazole-5-carboxylic acid;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-methylpyrazole-3-carboxylic acid;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]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid;trihydrochloride
• SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(-c6ccc(Cl)cc6)nn(C)c5C(=O)O)c4)CC3)cc2)cc1[N+](=O)[O-].CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)O)nn(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-].Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)O)c(C)n(C(C)C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(O)CC1)CSc1ccccc1.Cl.Cl.Cl
• InChI: InChI=1S/C53H61ClN6O5S2.2C45H47ClN8O6S2.3ClH/c1-36(2)60-38(4)50(53(62)63)51(52(60)39-13-15-41(54)16-14-39)40-9-8-10-45(34-40)59-31-29-58(30-32-59)44-19-17-42(18-20-44)56-67(64,65)48-21-22-49(37(3)33-48)55-43(35-66-47-11-6-5-7-12-47)23-26-57-27-24-46(61)25-28-57;1-50(2)23-22-35(30-61-38-10-5-4-6-11-38)47-40-21-20-39(29-41(40)54(57)58)62(59,60)49-34-16-18-36(19-17-34)52-24-26-53(27-25-52)37-9-7-8-32(28-37)42-43(45(55)56)48-51(3)44(42)31-12-14-33(46)15-13-31;1-50(2)23-22-35(30-61-38-10-5-4-6-11-38)47-40-21-20-39(29-41(40)54(57)58)62(59,60)49-34-16-18-36(19-17-34)52-24-26-53(27-25-52)37-9-7-8-32(28-37)42-43(31-12-14-33(46)15-13-31)48-51(3)44(42)45(55)56;;;/h5-22,33-34,36,43,46,55-56,61H,23-32,35H2,1-4H3,(H,62,63);2*4-21,28-29,35,47,49H,22-27,30H2,1-3H3,(H,55,56);3*1H/t43-;2*35-;;;/m111.../s1
• InChIKey: SPVPFOYADISITO-GLIOWZSLSA-N
• XLogP: 29.52
• TPSA: 462.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 51
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2862.09
LogP ≤ 5	29.52
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

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 3-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrazole-5-carboxylic acid;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-methylpyrazole-3-carboxylic acid;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]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid;trihydrochloride?

The IUPAC name of 3-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrazole-5-carboxylic acid;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-methylpyrazole-3-carboxylic acid;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]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid;trihydrochloride (CID 158315817) is 3-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrazole-5-carboxylic acid;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-methylpyrazole-3-carboxylic acid;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]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid;trihydrochloride.

What is the SMILES notation for 3-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrazole-5-carboxylic acid;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-methylpyrazole-3-carboxylic acid;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]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid;trihydrochloride?

The canonical SMILES for 3-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrazole-5-carboxylic acid;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-methylpyrazole-3-carboxylic acid;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]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid;trihydrochloride is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(-c6ccc(Cl)cc6)nn(C)c5C(=O)O)c4)CC3)cc2)cc1[N+](=O)[O-].CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)O)nn(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-].Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)O)c(C)n(C(C)C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(O)CC1)CSc1ccccc1.Cl.Cl.Cl.

What is the InChIKey of 3-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrazole-5-carboxylic acid;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-methylpyrazole-3-carboxylic acid;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]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid;trihydrochloride?

The InChIKey is SPVPFOYADISITO-GLIOWZSLSA-N. The full InChI is InChI=1S/C53H61ClN6O5S2.2C45H47ClN8O6S2.3ClH/c1-36(2)60-38(4)50(53(62)63)51(52(60)39-13-15-41(54)16-14-39)40-9-8-10-45(34-40)59-31-29-58(30-32-59)44-19-17-42(18-20-44)56-67(64,65)48-21-22-49(37(3)33-48)55-43(35-66-47-11-6-5-7-12-47)23-26-57-27-24-46(61)25-28-57;1-50(2)23-22-35(30-61-38-10-5-4-6-11-38)47-40-21-20-39(29-41(40)54(57)58)62(59,60)49-34-16-18-36(19-17-34)52-24-26-53(27-25-52)37-9-7-8-32(28-37)42-43(45(55)56)48-51(3)44(42)31-12-14-33(46)15-13-31;1-50(2)23-22-35(30-61-38-10-5-4-6-11-38)47-40-21-20-39(29-41(40)54(57)58)62(59,60)49-34-16-18-36(19-17-34)52-24-26-53(27-25-52)37-9-7-8-32(28-37)42-43(31-12-14-33(46)15-13-31)48-51(3)44(42)45(55)56;;;/h5-22,33-34,36,43,46,55-56,61H,23-32,35H2,1-4H3,(H,62,63);2*4-21,28-29,35,47,49H,22-27,30H2,1-3H3,(H,55,56);3*1H/t43-;2*35-;;;/m111.../s1.

What are the key properties of 3-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrazole-5-carboxylic acid;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-methylpyrazole-3-carboxylic acid;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]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid;trihydrochloride?

3-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrazole-5-carboxylic acid;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-methylpyrazole-3-carboxylic acid;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]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid;trihydrochloride has a molecular weight of 2862.09 g/mol, XLogP of 29.52, 51 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrazole-5-carboxylic acid;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-methylpyrazole-3-carboxylic acid;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]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid;trihydrochloride is sourced from PubChem (CID 158315817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).