2-bromo-N-{4-[methyl(phenyl)sulfamoyl]phenyl}acetamide

• ChemBase ID: 32252
• Molecular Formular: C15H15BrN2O3S
• Molecular Mass: 383.2602
• Monoisotopic Mass: 381.99867535
• SMILES: S(=O)(=O)(N(c1ccccc1)C)c1ccc(NC(=O)CBr)cc1
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1)S(=O)(=O)N(c1ccccc1)C
• InChI: InChI=1S/C15H15BrN2O3S/c1-18(13-5-3-2-4-6-13)22(20,21)14-9-7-12(8-10-14)17-15(19)11-16/h2-10H,11H2,1H3,(H,17,19)
• InChIKey: OWRLSZLRESMVMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-{4-[methyl(phenyl)sulfamoyl]phenyl}acetamide
• IUPAC Traditional name: 2-bromo-N-{4-[methyl(phenyl)sulfamoyl]phenyl}acetamide
• Synonyms: 2-Bromo-N-{4-[(methylanilino)sulfonyl]-phenyl}acetamide

Database IDs

• MDL Number: MFCD12026536
• PubChem SID: 160995559
• PubChem CID: 309032

CALCULATED PROPERTIES

• Acid pKa: 12.869337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6451366
• LogD (pH = 7.4): 2.6451352
• Log P: 2.6451366
• Molar Refractivity: 90.3866 cm^3
• Polarizability: 34.65289 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false