N-(4-sulfamoylphenyl)acetamide

• ChemBase ID: 83529
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: S(=O)(=O)(c1ccc(cc1)NC(=O)C)N
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)
• InChIKey: PKOFBDHYTMYVGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-sulfamoylphenyl)acetamide
• IUPAC Traditional name: acetylsulfanilamide
• Synonyms: 4-Acetylaminobenzenesulphonamide; Acetsulphanilamide; N-(4-sulfamoylphenyl)acetamide

Database IDs

• CAS Number: 121-61-9
• MDL Number: MFCD00035784
• PubChem SID: 162070646
• PubChem CID: 8482

CALCULATED PROPERTIES

• Acid pKa: 10.275564
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1830195
• LogD (pH = 7.4): -0.18352512
• Log P: -0.18301305
• Molar Refractivity: 53.0789 cm^3
• Polarizability: 20.55176 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C; 215-216°C
• Hydrophobicity(logP): -0.354

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%