5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylfuran-3-carboxylic acid;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[3-(4-chlorophenyl)-5-[4-(4-methylpiperazin-1-yl)butanoyl]pyrazin-2-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride

C154H174Cl5N23O17S6 — CID 160938460

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]-2-methylfuran-3-carboxylic acid;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[3-(4-chlorophenyl)-5-[4-(4-methylpiperazin-1-yl)butanoyl]pyrazin-2-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride

5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylfuran-3-carboxylic acid;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[3-(4-chlorophenyl)-5-[4-(4-methylpiperazin-1-yl)butanoyl]pyrazin-2-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride (PubChem CID 160938460) has the molecular formula C154H174Cl5N23O17S6 and a molecular weight of 2988.90 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]-2-methylfuran-3-carboxylic acid;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[3-(4-chlorophenyl)-5-[4-(4-methylpiperazin-1-yl)butanoyl]pyrazin-2-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride.

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]-2-methylfuran-3-carboxylic acid;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[3-(4-chlorophenyl)-5-[4-(4-methylpiperazin-1-yl)butanoyl]pyrazin-2-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride
• PubChem CID: 160938460
• Molecular Formula: C154H174Cl5N23O17S6
• Molecular Weight: 2988.90 g/mol
• Exact Mass: 2984.02
• 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]-2-methylfuran-3-carboxylic acid;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[3-(4-chlorophenyl)-5-[4-(4-methylpiperazin-1-yl)butanoyl]pyrazin-2-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride
• SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5ncc(C(=O)CCCN6CCN(C)CC6)nc5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-].Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)N6CC(C)(O)C6)c(C)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(O)CC1)CSc1ccccc1.Cc1oc(-c2ccc(Cl)cc2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c1C(=O)O.Cl.Cl
• InChI: InChI=1S/C55H64ClN7O5S2.C53H61ClN10O5S2.C46H47ClN6O7S2.2ClH/c1-38-33-49(21-22-50(38)57-44(35-69-48-11-6-5-7-12-48)23-26-60-27-24-47(64)25-28-60)70(67,68)58-43-17-19-45(20-18-43)61-29-31-62(32-30-61)46-10-8-9-41(34-46)52-51(54(65)63-36-55(3,66)37-63)39(2)59(4)53(52)40-13-15-42(56)16-14-40;1-59(2)26-24-43(38-70-46-11-5-4-6-12-46)56-48-23-22-47(36-50(48)64(66)67)71(68,69)58-42-18-20-44(21-19-42)62-31-33-63(34-32-62)45-10-7-9-40(35-45)52-53(39-14-16-41(54)17-15-39)57-49(37-55-52)51(65)13-8-25-61-29-27-60(3)28-30-61;1-31-43(46(54)55)44(45(60-31)32-12-14-34(47)15-13-32)33-8-7-9-38(28-33)52-26-24-51(25-27-52)37-18-16-35(17-19-37)49-62(58,59)40-20-21-41(42(29-40)53(56)57)48-36(22-23-50(2)3)30-61-39-10-5-4-6-11-39;;/h5-22,33-34,44,47,57-58,64,66H,23-32,35-37H2,1-4H3;4-7,9-12,14-23,35-37,43,56,58H,8,13,24-34,38H2,1-3H3;4-21,28-29,36,48-49H,22-27,30H2,1-3H3,(H,54,55);2*1H/t44-;43-;36-;;/m111../s1
• InChIKey: TUZRYBGZERPEAN-LVTSVJAXSA-N
• XLogP: 29.29
• TPSA: 455.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 54
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2988.90
LogP ≤ 5	29.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

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]-2-methylfuran-3-carboxylic acid;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[3-(4-chlorophenyl)-5-[4-(4-methylpiperazin-1-yl)butanoyl]pyrazin-2-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride?

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]-2-methylfuran-3-carboxylic acid;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[3-(4-chlorophenyl)-5-[4-(4-methylpiperazin-1-yl)butanoyl]pyrazin-2-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride (CID 160938460) 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]-2-methylfuran-3-carboxylic acid;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[3-(4-chlorophenyl)-5-[4-(4-methylpiperazin-1-yl)butanoyl]pyrazin-2-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride.

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]-2-methylfuran-3-carboxylic acid;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[3-(4-chlorophenyl)-5-[4-(4-methylpiperazin-1-yl)butanoyl]pyrazin-2-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride?

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]-2-methylfuran-3-carboxylic acid;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[3-(4-chlorophenyl)-5-[4-(4-methylpiperazin-1-yl)butanoyl]pyrazin-2-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5ncc(C(=O)CCCN6CCN(C)CC6)nc5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-].Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)N6CC(C)(O)C6)c(C)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(O)CC1)CSc1ccccc1.Cc1oc(-c2ccc(Cl)cc2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c1C(=O)O.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]-2-methylfuran-3-carboxylic acid;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[3-(4-chlorophenyl)-5-[4-(4-methylpiperazin-1-yl)butanoyl]pyrazin-2-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride?

The InChIKey is TUZRYBGZERPEAN-LVTSVJAXSA-N. The full InChI is InChI=1S/C55H64ClN7O5S2.C53H61ClN10O5S2.C46H47ClN6O7S2.2ClH/c1-38-33-49(21-22-50(38)57-44(35-69-48-11-6-5-7-12-48)23-26-60-27-24-47(64)25-28-60)70(67,68)58-43-17-19-45(20-18-43)61-29-31-62(32-30-61)46-10-8-9-41(34-46)52-51(54(65)63-36-55(3,66)37-63)39(2)59(4)53(52)40-13-15-42(56)16-14-40;1-59(2)26-24-43(38-70-46-11-5-4-6-12-46)56-48-23-22-47(36-50(48)64(66)67)71(68,69)58-42-18-20-44(21-19-42)62-31-33-63(34-32-62)45-10-7-9-40(35-45)52-53(39-14-16-41(54)17-15-39)57-49(37-55-52)51(65)13-8-25-61-29-27-60(3)28-30-61;1-31-43(46(54)55)44(45(60-31)32-12-14-34(47)15-13-32)33-8-7-9-38(28-33)52-26-24-51(25-27-52)37-18-16-35(17-19-37)49-62(58,59)40-20-21-41(42(29-40)53(56)57)48-36(22-23-50(2)3)30-61-39-10-5-4-6-11-39;;/h5-22,33-34,44,47,57-58,64,66H,23-32,35-37H2,1-4H3;4-7,9-12,14-23,35-37,43,56,58H,8,13,24-34,38H2,1-3H3;4-21,28-29,36,48-49H,22-27,30H2,1-3H3,(H,54,55);2*1H/t44-;43-;36-;;/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]-2-methylfuran-3-carboxylic acid;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[3-(4-chlorophenyl)-5-[4-(4-methylpiperazin-1-yl)butanoyl]pyrazin-2-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride?

5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylfuran-3-carboxylic acid;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[3-(4-chlorophenyl)-5-[4-(4-methylpiperazin-1-yl)butanoyl]pyrazin-2-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride has a molecular weight of 2988.90 g/mol, XLogP of 29.29, 54 rotatable bonds, 9 hydrogen bond donors, and 36 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]-2-methylfuran-3-carboxylic acid;N-[4-[4-[3-[2-(4-chlorophenyl)-4-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide;N-[4-[4-[3-[3-(4-chlorophenyl)-5-[4-(4-methylpiperazin-1-yl)butanoyl]pyrazin-2-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride is sourced from PubChem (CID 160938460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).