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

C57H69ClN10O6S2 — CID 88707900

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

5-(4-chlorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide (PubChem CID 88707900) has the molecular formula C57H69ClN10O6S2 and a molecular weight of 1089.83 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide
• PubChem CID: 88707900
• Molecular Formula: C57H69ClN10O6S2
• Molecular Weight: 1089.83 g/mol
• Exact Mass: 1088.45
• IUPAC Name: 5-(4-chlorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(NC(CCN6CCOCC6)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
• InChI: InChI=1S/C57H69ClN10O6S2/c1-42-54(57(69)59-24-8-25-64-29-27-62(2)28-30-64)55(56(63(42)3)43-13-15-45(58)16-14-43)44-9-7-10-49(39-44)67-33-31-66(32-34-67)48-19-17-46(18-20-48)61-76(72,73)51-21-22-52(53(40-51)68(70)71)60-47(23-26-65-35-37-74-38-36-65)41-75-50-11-5-4-6-12-50/h4-7,9-22,39-40,47,60-61H,8,23-38,41H2,1-3H3,(H,59,69)
• InChIKey: GNAQGPIQEOXHEM-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 160.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.83
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide (CID 88707900) is 5-(4-chlorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide.

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

The canonical SMILES for 5-(4-chlorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide is Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(NC(CCN6CCOCC6)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C.

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

The InChIKey is GNAQGPIQEOXHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H69ClN10O6S2/c1-42-54(57(69)59-24-8-25-64-29-27-62(2)28-30-64)55(56(63(42)3)43-13-15-45(58)16-14-43)44-9-7-10-49(39-44)67-33-31-66(32-34-67)48-19-17-46(18-20-48)61-76(72,73)51-21-22-52(53(40-51)68(70)71)60-47(23-26-65-35-37-74-38-36-65)41-75-50-11-5-4-6-12-50/h4-7,9-22,39-40,47,60-61H,8,23-38,41H2,1-3H3,(H,59,69).

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

5-(4-chlorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide has a molecular weight of 1089.83 g/mol, XLogP of 9.02, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[4-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 88707900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).