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

• ChemBase ID: 100829
• Molecular Formular: C14H12FN3O5S
• Molecular Mass: 353.3255832
• Monoisotopic Mass: 353.04816972
• SMILES: S(=O)(=O)(c1ccc(cc1)NC(=O)C)Nc1cc(c(cc1)F)[N+](=O)[O-]
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C14H12FN3O5S/c1-9(19)16-10-2-5-12(6-3-10)24(22,23)17-11-4-7-13(15)14(8-11)18(20)21/h2-8,17H,1H3,(H,16,19)
• InChIKey: QWZWIBSKPSYXBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl}acetamide
• IUPAC Traditional name: N-{4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl}acetamide
• Synonyms: 4-Acetamidobenzenesulphon-(4-fluoro-3-nitroanilide)

Database IDs

• MDL Number: MFCD01213982
• PubChem SID: 162086963
• PubChem CID: 1118251

CALCULATED PROPERTIES

• Acid pKa: 7.7972603
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7793725
• LogD (pH = 7.4): 1.654387
• Log P: 1.7813076
• Molar Refractivity: 85.2943 cm^3
• Polarizability: 31.811398 Å^3
• Polar Surface Area: 121.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant