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

• ChemBase ID: 72394
• Molecular Formular: C10H13BrN2O3S
• Molecular Mass: 321.19082
• Monoisotopic Mass: 319.98302529
• SMILES: S(=O)(=O)(c1ccc(NC(=O)C(Br)CC)cc1)N
• Canonical SMILES: CCC(C(=O)Nc1ccc(cc1)S(=O)(=O)N)Br
• InChI: InChI=1S/C10H13BrN2O3S/c1-2-9(11)10(14)13-7-3-5-8(6-4-7)17(12,15)16/h3-6,9H,2H2,1H3,(H,13,14)(H2,12,15,16)
• InChIKey: DUHUSKXYADFWAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(4-sulfamoylphenyl)butanamide
• IUPAC Traditional name: 2-bromo-N-(4-sulfamoylphenyl)butanamide
• Synonyms: N-[4-(Aminosulfonyl)phenyl]-2-bromobutanamide

Database IDs

• PubChem SID: 162104324
• PubChem CID: 55126170

CALCULATED PROPERTIES

• Acid pKa: 10.26972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6311061
• LogD (pH = 7.4): 1.6305935
• Log P: 1.6311127
• Molar Refractivity: 69.8335 cm^3
• Polarizability: 27.052616 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT