N-[[4-(3-nitroanilino)-3,4-dioxo-2-(3-oxo-1H-2-benzofuran-1-yl)-1-(2-phenylphenyl)butylidene]amino]-2-sulfamoylbenzamide

C37H27N5O9S — CID 5143133

About N-[[4-(3-nitroanilino)-3,4-dioxo-2-(3-oxo-1H-2-benzofuran-1-yl)-1-(2-phenylphenyl)butylidene]amino]-2-sulfamoylbenzamide

N-[[4-(3-nitroanilino)-3,4-dioxo-2-(3-oxo-1H-2-benzofuran-1-yl)-1-(2-phenylphenyl)butylidene]amino]-2-sulfamoylbenzamide (PubChem CID 5143133) has the molecular formula C37H27N5O9S and a molecular weight of 717.72 g/mol. Its IUPAC name is N-[[4-(3-nitroanilino)-3,4-dioxo-2-(3-oxo-1H-2-benzofuran-1-yl)-1-(2-phenylphenyl)butylidene]amino]-2-sulfamoylbenzamide.

Molecular Properties

• Compound Name: N-[[4-(3-nitroanilino)-3,4-dioxo-2-(3-oxo-1H-2-benzofuran-1-yl)-1-(2-phenylphenyl)butylidene]amino]-2-sulfamoylbenzamide
• PubChem CID: 5143133
• Molecular Formula: C37H27N5O9S
• Molecular Weight: 717.72 g/mol
• Exact Mass: 717.15
• IUPAC Name: N-[[4-(3-nitroanilino)-3,4-dioxo-2-(3-oxo-1H-2-benzofuran-1-yl)-1-(2-phenylphenyl)butylidene]amino]-2-sulfamoylbenzamide
• SMILES: NS(=O)(=O)c1ccccc1C(=O)NN=C(c1ccccc1-c1ccccc1)C(C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1)C1OC(=O)c2ccccc21
• InChI: InChI=1S/C37H27N5O9S/c38-52(49,50)30-20-9-8-19-29(30)35(44)41-40-32(26-16-5-4-15-25(26)22-11-2-1-3-12-22)31(34-27-17-6-7-18-28(27)37(46)51-34)33(43)36(45)39-23-13-10-14-24(21-23)42(47)48/h1-21,31,34H,(H,39,45)(H,41,44)(H2,38,49,50)
• InChIKey: GZHQFZRPWIXPLD-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 217.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.72
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_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-(3-nitroanilino)-3,4-dioxo-2-(3-oxo-1H-2-benzofuran-1-yl)-1-(2-phenylphenyl)butylidene]amino]-2-sulfamoylbenzamide?

The IUPAC name of N-[[4-(3-nitroanilino)-3,4-dioxo-2-(3-oxo-1H-2-benzofuran-1-yl)-1-(2-phenylphenyl)butylidene]amino]-2-sulfamoylbenzamide (CID 5143133) is N-[[4-(3-nitroanilino)-3,4-dioxo-2-(3-oxo-1H-2-benzofuran-1-yl)-1-(2-phenylphenyl)butylidene]amino]-2-sulfamoylbenzamide.

What is the SMILES notation for N-[[4-(3-nitroanilino)-3,4-dioxo-2-(3-oxo-1H-2-benzofuran-1-yl)-1-(2-phenylphenyl)butylidene]amino]-2-sulfamoylbenzamide?

The canonical SMILES for N-[[4-(3-nitroanilino)-3,4-dioxo-2-(3-oxo-1H-2-benzofuran-1-yl)-1-(2-phenylphenyl)butylidene]amino]-2-sulfamoylbenzamide is NS(=O)(=O)c1ccccc1C(=O)NN=C(c1ccccc1-c1ccccc1)C(C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1)C1OC(=O)c2ccccc21.

What is the InChIKey of N-[[4-(3-nitroanilino)-3,4-dioxo-2-(3-oxo-1H-2-benzofuran-1-yl)-1-(2-phenylphenyl)butylidene]amino]-2-sulfamoylbenzamide?

The InChIKey is GZHQFZRPWIXPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27N5O9S/c38-52(49,50)30-20-9-8-19-29(30)35(44)41-40-32(26-16-5-4-15-25(26)22-11-2-1-3-12-22)31(34-27-17-6-7-18-28(27)37(46)51-34)33(43)36(45)39-23-13-10-14-24(21-23)42(47)48/h1-21,31,34H,(H,39,45)(H,41,44)(H2,38,49,50).

What are the key properties of N-[[4-(3-nitroanilino)-3,4-dioxo-2-(3-oxo-1H-2-benzofuran-1-yl)-1-(2-phenylphenyl)butylidene]amino]-2-sulfamoylbenzamide?

N-[[4-(3-nitroanilino)-3,4-dioxo-2-(3-oxo-1H-2-benzofuran-1-yl)-1-(2-phenylphenyl)butylidene]amino]-2-sulfamoylbenzamide has a molecular weight of 717.72 g/mol, XLogP of 4.78, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-nitroanilino)-3,4-dioxo-2-(3-oxo-1H-2-benzofuran-1-yl)-1-(2-phenylphenyl)butylidene]amino]-2-sulfamoylbenzamide is sourced from PubChem (CID 5143133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).