N-[(4-sulfamoylphenyl)methyl]acetamide

• ChemBase ID: 249386
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)C)cc1)N
• Canonical SMILES: CC(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C9H12N2O3S/c1-7(12)11-6-8-2-4-9(5-3-8)15(10,13)14/h2-5H,6H2,1H3,(H,11,12)(H2,10,13,14)
• InChIKey: AHQONKCJXWTTOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-sulfamoylphenyl)methyl]acetamide
• IUPAC Traditional name: N-[(4-sulfamoylphenyl)methyl]acetamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]acetamide

Database IDs

• CAS Number: 2015-14-7
• MDL Number: MFCD00547183
• PubChem SID: 164305296
• PubChem CID: 74833

CALCULATED PROPERTIES

• Acid pKa: 10.217244
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.47611582
• LogD (pH = 7.4): -0.47669396
• Log P: -0.47610837
• Molar Refractivity: 56.1331 cm^3
• Polarizability: 22.38643 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): -0.887

Product Information

• Purity: 95%