5-(4-chlorophenyl)-4-[3-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide

C53H59ClN8O5S2 — CID 72502149

About 5-(4-chlorophenyl)-4-[3-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide

5-(4-chlorophenyl)-4-[3-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide (PubChem CID 72502149) has the molecular formula C53H59ClN8O5S2 and a molecular weight of 987.69 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[3-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-4-[3-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide
• PubChem CID: 72502149
• Molecular Formula: C53H59ClN8O5S2
• Molecular Weight: 987.69 g/mol
• Exact Mass: 986.37
• IUPAC Name: 5-(4-chlorophenyl)-4-[3-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(C#Cc3ccc(NS(=O)(=O)c4ccc(NC(CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)c2)c(-c2ccc(Cl)cc2)n1C
• InChI: InChI=1S/C53H59ClN8O5S2/c1-38-50(53(63)55-28-10-29-61-33-31-59(4)32-34-61)51(52(60(38)5)41-19-21-43(54)22-20-41)42-12-9-11-40(35-42)16-15-39-17-23-44(24-18-39)57-69(66,67)47-25-26-48(49(36-47)62(64)65)56-45(27-30-58(2)3)37-68-46-13-7-6-8-14-46/h6-9,11-14,17-26,35-36,45,56-57H,10,27-34,37H2,1-5H3,(H,55,63)
• InChIKey: KOFOULVFWQTQOW-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 145.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.69
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[3-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-4-[3-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide (CID 72502149) is 5-(4-chlorophenyl)-4-[3-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide.

What is the SMILES notation for 5-(4-chlorophenyl)-4-[3-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide?

The canonical SMILES for 5-(4-chlorophenyl)-4-[3-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide is Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(C#Cc3ccc(NS(=O)(=O)c4ccc(NC(CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)cc3)c2)c(-c2ccc(Cl)cc2)n1C.

What is the InChIKey of 5-(4-chlorophenyl)-4-[3-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide?

The InChIKey is KOFOULVFWQTQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H59ClN8O5S2/c1-38-50(53(63)55-28-10-29-61-33-31-59(4)32-34-61)51(52(60(38)5)41-19-21-43(54)22-20-41)42-12-9-11-40(35-42)16-15-39-17-23-44(24-18-39)57-69(66,67)47-25-26-48(49(36-47)62(64)65)56-45(27-30-58(2)3)37-68-46-13-7-6-8-14-46/h6-9,11-14,17-26,35-36,45,56-57H,10,27-34,37H2,1-5H3,(H,55,63).

What are the key properties of 5-(4-chlorophenyl)-4-[3-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide?

5-(4-chlorophenyl)-4-[3-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide has a molecular weight of 987.69 g/mol, XLogP of 9.32, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-4-[3-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide is sourced from PubChem (CID 72502149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).