5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide

C54H65ClN10O7S3 — CID 72501996

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

5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide (PubChem CID 72501996) has the molecular formula C54H65ClN10O7S3 and a molecular weight of 1097.83 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide
• PubChem CID: 72501996
• Molecular Formula: C54H65ClN10O7S3
• Molecular Weight: 1097.83 g/mol
• Exact Mass: 1096.39
• IUPAC Name: 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)NCCN2CCN(S(C)(=O)=O)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(NC(CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
• InChI: InChI=1S/C54H65ClN10O7S3/c1-39-51(54(66)56-25-27-61-28-34-64(35-29-61)74(5,69)70)52(53(60(39)4)40-14-16-42(55)17-15-40)41-10-9-11-46(36-41)63-32-30-62(31-33-63)45-20-18-43(19-21-45)58-75(71,72)48-22-23-49(50(37-48)65(67)68)57-44(24-26-59(2)3)38-73-47-12-7-6-8-13-47/h6-23,36-37,44,57-58H,24-35,38H2,1-5H3,(H,56,66)
• InChIKey: VQMRAGXEZJBIAI-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 185.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.83
LogP ≤ 5	8.19
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': '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-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide (CID 72501996) is 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide.

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

The canonical SMILES for 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide is Cc1c(C(=O)NCCN2CCN(S(C)(=O)=O)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(NC(CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C.

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

The InChIKey is VQMRAGXEZJBIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H65ClN10O7S3/c1-39-51(54(66)56-25-27-61-28-34-64(35-29-61)74(5,69)70)52(53(60(39)4)40-14-16-42(55)17-15-40)41-10-9-11-46(36-41)63-32-30-62(31-33-63)45-20-18-43(19-21-45)58-75(71,72)48-22-23-49(50(37-48)65(67)68)57-44(24-26-59(2)3)38-73-47-12-7-6-8-13-47/h6-23,36-37,44,57-58H,24-35,38H2,1-5H3,(H,56,66).

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

5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide has a molecular weight of 1097.83 g/mol, XLogP of 8.19, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrrole-3-carboxamide is sourced from PubChem (CID 72501996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).