2-bromo-N-(4-sulfamoylphenyl)acetamide

• ChemBase ID: 84373
• Molecular Formular: C8H9BrN2O3S
• Molecular Mass: 293.13766
• Monoisotopic Mass: 291.95172516
• SMILES: S(=O)(=O)(c1ccc(cc1)NC(=O)CBr)N
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C8H9BrN2O3S/c9-5-8(12)11-6-1-3-7(4-2-6)15(10,13)14/h1-4H,5H2,(H,11,12)(H2,10,13,14)
• InChIKey: JZNKNTMOKKSWRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(4-sulfamoylphenyl)acetamide
• IUPAC Traditional name: 2-bromo-N-(4-sulfamoylphenyl)acetamide
• Synonyms: N-[4-(aminosulphonyl)phenyl]-2-bromoacetamide

Database IDs

• MDL Number: MFCD00182765
• PubChem SID: 162071489
• PubChem CID: 219349

CALCULATED PROPERTIES

• Acid pKa: 10.270979
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5398195
• LogD (pH = 7.4): 0.5393084
• Log P: 0.53982604
• Molar Refractivity: 60.8156 cm^3
• Polarizability: 23.448538 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true