N-benzyl-2-bromo-5-(trifluoromethoxy)benzene-1-sulfonamide

• ChemBase ID: 100150
• Molecular Formular: C14H11BrF3NO3S
• Molecular Mass: 410.2062496
• Monoisotopic Mass: 408.95951088
• SMILES: O(c1cc(c(cc1)Br)S(=O)(=O)NCc1ccccc1)C(F)(F)F
• Canonical SMILES: Brc1ccc(cc1S(=O)(=O)NCc1ccccc1)OC(F)(F)F
• InChI: InChI=1S/C14H11BrF3NO3S/c15-12-7-6-11(22-14(16,17)18)8-13(12)23(20,21)19-9-10-4-2-1-3-5-10/h1-8,19H,9H2
• InChIKey: VWUAOFDEHBVKLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-bromo-5-(trifluoromethoxy)benzene-1-sulfonamide
• IUPAC Traditional name: N-benzyl-2-bromo-5-(trifluoromethoxy)benzenesulfonamide
• Synonyms: N-Benzyl-2-bromo-5-(trifluoromethoxy)benzenesulphonamide

Database IDs

• MDL Number: MFCD09800993
• PubChem SID: 162086506
• PubChem CID: 26986234

CALCULATED PROPERTIES

• Acid pKa: 8.891057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7271338
• LogD (pH = 7.4): 4.715088
• Log P: 4.72729
• Molar Refractivity: 78.4183 cm^3
• Polarizability: 31.962471 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant