4-[[2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide

C22H19N5O7S2 — CID 3726862

About 4-[[2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide

4-[[2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide (PubChem CID 3726862) has the molecular formula C22H19N5O7S2 and a molecular weight of 529.56 g/mol. Its IUPAC name is 4-[[2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide
• PubChem CID: 3726862
• Molecular Formula: C22H19N5O7S2
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.07
• IUPAC Name: 4-[[2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide
• SMILES: NS(=O)(=O)c1ccc(NC2=CC(c3ccc([N+](=O)[O-])cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
• InChI: InChI=1S/C22H19N5O7S2/c23-35(31,32)18-9-3-15(4-10-18)25-20-13-21(14-1-5-17(6-2-14)27(29)30)26(22(20)28)16-7-11-19(12-8-16)36(24,33)34/h1-13,21,25H,(H2,23,31,32)(H2,24,33,34)
• InChIKey: JDAGQSBEKGIRTM-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 195.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[[2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide?

The IUPAC name of 4-[[2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide (CID 3726862) is 4-[[2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide.

What is the SMILES notation for 4-[[2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide?

The canonical SMILES for 4-[[2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(NC2=CC(c3ccc([N+](=O)[O-])cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1.

What is the InChIKey of 4-[[2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide?

The InChIKey is JDAGQSBEKGIRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O7S2/c23-35(31,32)18-9-3-15(4-10-18)25-20-13-21(14-1-5-17(6-2-14)27(29)30)26(22(20)28)16-7-11-19(12-8-16)36(24,33)34/h1-13,21,25H,(H2,23,31,32)(H2,24,33,34).

What are the key properties of 4-[[2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide?

4-[[2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide has a molecular weight of 529.56 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 3726862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).