3-[[3-hydroxy-1-(3-nitroanilino)-1-oxobut-2-en-2-yl]diazenyl]-N-(3-sulfamoylphenyl)benzamide

C23H20N6O7S — CID 154008052

About 3-[[3-hydroxy-1-(3-nitroanilino)-1-oxobut-2-en-2-yl]diazenyl]-N-(3-sulfamoylphenyl)benzamide

3-[[3-hydroxy-1-(3-nitroanilino)-1-oxobut-2-en-2-yl]diazenyl]-N-(3-sulfamoylphenyl)benzamide (PubChem CID 154008052) has the molecular formula C23H20N6O7S and a molecular weight of 524.52 g/mol. Its IUPAC name is 3-[[3-hydroxy-1-(3-nitroanilino)-1-oxobut-2-en-2-yl]diazenyl]-N-(3-sulfamoylphenyl)benzamide.

Molecular Properties

• Compound Name: 3-[[3-hydroxy-1-(3-nitroanilino)-1-oxobut-2-en-2-yl]diazenyl]-N-(3-sulfamoylphenyl)benzamide
• PubChem CID: 154008052
• Molecular Formula: C23H20N6O7S
• Molecular Weight: 524.52 g/mol
• Exact Mass: 524.11
• IUPAC Name: 3-[[3-hydroxy-1-(3-nitroanilino)-1-oxobut-2-en-2-yl]diazenyl]-N-(3-sulfamoylphenyl)benzamide
• SMILES: CC(O)=C(/N=N/c1cccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C23H20N6O7S/c1-14(30)21(23(32)26-16-6-3-9-19(12-16)29(33)34)28-27-18-8-2-5-15(11-18)22(31)25-17-7-4-10-20(13-17)37(24,35)36/h2-13,30H,1H3,(H,25,31)(H,26,32)(H2,24,35,36)/b21-14?,28-27+
• InChIKey: BXHIYFOEHYZOBA-CWZOPYKCSA-N
• XLogP: 4.01
• TPSA: 206.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.52
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxy-1-(3-nitroanilino)-1-oxobut-2-en-2-yl]diazenyl]-N-(3-sulfamoylphenyl)benzamide?

The IUPAC name of 3-[[3-hydroxy-1-(3-nitroanilino)-1-oxobut-2-en-2-yl]diazenyl]-N-(3-sulfamoylphenyl)benzamide (CID 154008052) is 3-[[3-hydroxy-1-(3-nitroanilino)-1-oxobut-2-en-2-yl]diazenyl]-N-(3-sulfamoylphenyl)benzamide.

What is the SMILES notation for 3-[[3-hydroxy-1-(3-nitroanilino)-1-oxobut-2-en-2-yl]diazenyl]-N-(3-sulfamoylphenyl)benzamide?

The canonical SMILES for 3-[[3-hydroxy-1-(3-nitroanilino)-1-oxobut-2-en-2-yl]diazenyl]-N-(3-sulfamoylphenyl)benzamide is CC(O)=C(/N=N/c1cccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)c1)C(=O)Nc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-[[3-hydroxy-1-(3-nitroanilino)-1-oxobut-2-en-2-yl]diazenyl]-N-(3-sulfamoylphenyl)benzamide?

The InChIKey is BXHIYFOEHYZOBA-CWZOPYKCSA-N. The full InChI is InChI=1S/C23H20N6O7S/c1-14(30)21(23(32)26-16-6-3-9-19(12-16)29(33)34)28-27-18-8-2-5-15(11-18)22(31)25-17-7-4-10-20(13-17)37(24,35)36/h2-13,30H,1H3,(H,25,31)(H,26,32)(H2,24,35,36)/b21-14?,28-27+.

What are the key properties of 3-[[3-hydroxy-1-(3-nitroanilino)-1-oxobut-2-en-2-yl]diazenyl]-N-(3-sulfamoylphenyl)benzamide?

3-[[3-hydroxy-1-(3-nitroanilino)-1-oxobut-2-en-2-yl]diazenyl]-N-(3-sulfamoylphenyl)benzamide has a molecular weight of 524.52 g/mol, XLogP of 4.01, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-hydroxy-1-(3-nitroanilino)-1-oxobut-2-en-2-yl]diazenyl]-N-(3-sulfamoylphenyl)benzamide is sourced from PubChem (CID 154008052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).