N-[4-[4-[3-[2-(4-chlorophenyl)-4-formyl-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide

C43H41ClN6O5S2 — CID 135266326

About N-[4-[4-[3-[2-(4-chlorophenyl)-4-formyl-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide

N-[4-[4-[3-[2-(4-chlorophenyl)-4-formyl-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide (PubChem CID 135266326) has the molecular formula C43H41ClN6O5S2 and a molecular weight of 821.43 g/mol. Its IUPAC name is N-[4-[4-[3-[2-(4-chlorophenyl)-4-formyl-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[3-[2-(4-chlorophenyl)-4-formyl-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide
• PubChem CID: 135266326
• Molecular Formula: C43H41ClN6O5S2
• Molecular Weight: 821.43 g/mol
• Exact Mass: 820.23
• IUPAC Name: N-[4-[4-[3-[2-(4-chlorophenyl)-4-formyl-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide
• SMILES: Cc1c(C=O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(NCCSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
• InChI: InChI=1S/C43H41ClN6O5S2/c1-30-39(29-51)42(43(47(30)2)31-11-13-33(44)14-12-31)32-7-6-8-36(27-32)49-24-22-48(23-25-49)35-17-15-34(16-18-35)46-57(54,55)38-19-20-40(41(28-38)50(52)53)45-21-26-56-37-9-4-3-5-10-37/h3-20,27-29,45-46H,21-26H2,1-2H3
• InChIKey: CHZCPRGVACUKGE-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 129.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.43
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 N-[4-[4-[3-[2-(4-chlorophenyl)-4-formyl-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide?

The IUPAC name of N-[4-[4-[3-[2-(4-chlorophenyl)-4-formyl-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide (CID 135266326) is N-[4-[4-[3-[2-(4-chlorophenyl)-4-formyl-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide.

What is the SMILES notation for N-[4-[4-[3-[2-(4-chlorophenyl)-4-formyl-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide?

The canonical SMILES for N-[4-[4-[3-[2-(4-chlorophenyl)-4-formyl-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide is Cc1c(C=O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(NCCSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C.

What is the InChIKey of N-[4-[4-[3-[2-(4-chlorophenyl)-4-formyl-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide?

The InChIKey is CHZCPRGVACUKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41ClN6O5S2/c1-30-39(29-51)42(43(47(30)2)31-11-13-33(44)14-12-31)32-7-6-8-36(27-32)49-24-22-48(23-25-49)35-17-15-34(16-18-35)46-57(54,55)38-19-20-40(41(28-38)50(52)53)45-21-26-56-37-9-4-3-5-10-37/h3-20,27-29,45-46H,21-26H2,1-2H3.

What are the key properties of N-[4-[4-[3-[2-(4-chlorophenyl)-4-formyl-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide?

N-[4-[4-[3-[2-(4-chlorophenyl)-4-formyl-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide has a molecular weight of 821.43 g/mol, XLogP of 9.37, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[3-[2-(4-chlorophenyl)-4-formyl-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide is sourced from PubChem (CID 135266326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).