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

• ChemBase ID: 32254
• Molecular Formular: C15H21BrN2O3S
• Molecular Mass: 389.30784
• Monoisotopic Mass: 388.04562554
• 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/C15H21BrN2O3S/c1-18(13-5-3-2-4-6-13)22(20,21)14-9-7-12(8-10-14)17-15(19)11-16/h7-10,13H,2-6,11H2,1H3,(H,17,19)
• InChIKey: DBUOTKQANPYLGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026538
• PubChem SID: 160995561
• PubChem CID: 46736592

CALCULATED PROPERTIES

• Acid pKa: 12.879602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7864487
• LogD (pH = 7.4): 2.7864473
• Log P: 2.7864487
• Molar Refractivity: 91.6232 cm^3
• Polarizability: 35.416332 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