N-[4-[4-[3-[4-acetyl-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

C48H52ClN7O5S2 — CID 140637772

About N-[4-[4-[3-[4-acetyl-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

N-[4-[4-[3-[4-acetyl-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (PubChem CID 140637772) has the molecular formula C48H52ClN7O5S2 and a molecular weight of 906.57 g/mol. Its IUPAC name is N-[4-[4-[3-[4-acetyl-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[3-[4-acetyl-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
• PubChem CID: 140637772
• Molecular Formula: C48H52ClN7O5S2
• Molecular Weight: 906.57 g/mol
• Exact Mass: 905.32
• IUPAC Name: N-[4-[4-[3-[4-acetyl-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
• SMILES: CC(=O)c1c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C)c1C
• InChI: InChI=1S/C48H52ClN7O5S2/c1-33-46(34(2)57)47(48(53(33)5)35-14-16-37(49)17-15-35)36-10-9-11-41(30-36)55-28-26-54(27-29-55)40-20-18-38(19-21-40)51-63(60,61)43-22-23-44(45(31-43)56(58)59)50-39(24-25-52(3)4)32-62-42-12-7-6-8-13-42/h6-23,30-31,39,50-51H,24-29,32H2,1-5H3/t39-/m1/s1
• InChIKey: NCAYNKUWQPFXLT-LDLOPFEMSA-N
• XLogP: 10.08
• TPSA: 133.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.57
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_O(1)', '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 N-[4-[4-[3-[4-acetyl-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The IUPAC name of N-[4-[4-[3-[4-acetyl-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (CID 140637772) is N-[4-[4-[3-[4-acetyl-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

What is the SMILES notation for N-[4-[4-[3-[4-acetyl-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The canonical SMILES for N-[4-[4-[3-[4-acetyl-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is CC(=O)c1c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C)c1C.

What is the InChIKey of N-[4-[4-[3-[4-acetyl-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The InChIKey is NCAYNKUWQPFXLT-LDLOPFEMSA-N. The full InChI is InChI=1S/C48H52ClN7O5S2/c1-33-46(34(2)57)47(48(53(33)5)35-14-16-37(49)17-15-35)36-10-9-11-41(30-36)55-28-26-54(27-29-55)40-20-18-38(19-21-40)51-63(60,61)43-22-23-44(45(31-43)56(58)59)50-39(24-25-52(3)4)32-62-42-12-7-6-8-13-42/h6-23,30-31,39,50-51H,24-29,32H2,1-5H3/t39-/m1/s1.

What are the key properties of N-[4-[4-[3-[4-acetyl-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

N-[4-[4-[3-[4-acetyl-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 906.57 g/mol, XLogP of 10.08, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[3-[4-acetyl-2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 140637772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).