N-{4-[(3-nitrophenyl)sulfamoyl]phenyl}acetamide

• ChemBase ID: 301688
• Molecular Formular: C14H13N3O5S
• Molecular Mass: 335.33512
• Monoisotopic Mass: 335.05759153
• SMILES: [N+](=O)([O-])c1cc(ccc1)NS(=O)(=O)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C14H13N3O5S/c1-10(18)15-11-5-7-14(8-6-11)23(21,22)16-12-3-2-4-13(9-12)17(19)20/h2-9,16H,1H3,(H,15,18)
• InChIKey: YNJQNZHJCLLYOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(3-nitrophenyl)sulfamoyl]phenyl}acetamide
• IUPAC Traditional name: N-{4-[(3-nitrophenyl)sulfamoyl]phenyl}acetamide
• Synonyms: 4'-(3-Nitrophenylsulfamoyl)acetanilide

Database IDs

• MDL Number: MFCD00090052

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.635248
• LogD (pH = 7.4): 1.4422331
• Log P: 1.6386057
• Molar Refractivity: 84.0737 cm^3
• Polarizability: 32.03194 Å^3
• Polar Surface Area: 118.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 7.5570416
• H Acceptors: 5
• H Donor: 2

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%