2-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide

C27H20N6O6S — CID 167923606

About 2-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide

2-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide (PubChem CID 167923606) has the molecular formula C27H20N6O6S and a molecular weight of 556.56 g/mol. Its IUPAC name is 2-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide
• PubChem CID: 167923606
• Molecular Formula: C27H20N6O6S
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.12
• IUPAC Name: 2-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide
• SMILES: O=C(Nc1ccc(-c2nc(-c3ccccc3)n[nH]2)cc1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1O
• InChI: InChI=1S/C27H20N6O6S/c34-24-15-20(32-40(38,39)22-8-4-7-21(16-22)33(36)37)13-14-23(24)27(35)28-19-11-9-18(10-12-19)26-29-25(30-31-26)17-5-2-1-3-6-17/h1-16,32,34H,(H,28,35)(H,29,30,31)
• InChIKey: YMCHQHFWSFLTDU-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 180.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
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 2-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide?

The IUPAC name of 2-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide (CID 167923606) is 2-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide.

What is the SMILES notation for 2-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide?

The canonical SMILES for 2-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide is O=C(Nc1ccc(-c2nc(-c3ccccc3)n[nH]2)cc1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1O.

What is the InChIKey of 2-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide?

The InChIKey is YMCHQHFWSFLTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O6S/c34-24-15-20(32-40(38,39)22-8-4-7-21(16-22)33(36)37)13-14-23(24)27(35)28-19-11-9-18(10-12-19)26-29-25(30-31-26)17-5-2-1-3-6-17/h1-16,32,34H,(H,28,35)(H,29,30,31).

What are the key properties of 2-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide?

2-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide has a molecular weight of 556.56 g/mol, XLogP of 4.81, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide is sourced from PubChem (CID 167923606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).