N-benzyl-3-bromo-5-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 99971
• Molecular Formular: C14H11BrF3NO2S
• Molecular Mass: 394.2068496
• Monoisotopic Mass: 392.96459626
• SMILES: Brc1cc(cc(c1)S(=O)(=O)NCc1ccccc1)C(F)(F)F
• Canonical SMILES: Brc1cc(cc(c1)C(F)(F)F)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C14H11BrF3NO2S/c15-12-6-11(14(16,17)18)7-13(8-12)22(20,21)19-9-10-4-2-1-3-5-10/h1-8,19H,9H2
• InChIKey: WZZMSPJCUFJYLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-bromo-5-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-benzyl-3-bromo-5-(trifluoromethyl)benzenesulfonamide
• Synonyms: N-Benzyl-3-bromo-5-(trifluoromethyl)benzenesulphonamide; 3-(N-Benzylsulphamoyl)-5-bromobenzotrifluoride

Database IDs

• MDL Number: MFCD09800987
• PubChem SID: 162086217
• PubChem CID: 26986209

CALCULATED PROPERTIES

• Acid pKa: 9.313868
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.173968
• LogD (pH = 7.4): 4.169367
• Log P: 4.174027
• Molar Refractivity: 81.3217 cm^3
• Polarizability: 31.167643 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant