4-methyl-N-[3-(trifluoromethyl)phenyl]benzene-1-sulfonamide

• ChemBase ID: 98911
• Molecular Formular: C14H12F3NO2S
• Molecular Mass: 315.3107896
• Monoisotopic Mass: 315.05408429
• SMILES: N(c1cc(ccc1)C(F)(F)F)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H12F3NO2S/c1-10-5-7-13(8-6-10)21(19,20)18-12-4-2-3-11(9-12)14(15,16)17/h2-9,18H,1H3
• InChIKey: LAQWXSZWFLYJOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[3-(trifluoromethyl)phenyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-methyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
• Synonyms: 4-Methyl-N-[3-(trifluoromethyl)phenyl]benzenesulphonamide

Database IDs

• PubChem SID: 162105196
• PubChem CID: 837245

CALCULATED PROPERTIES

• Acid pKa: 7.9404297
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.850788
• LogD (pH = 7.4): 3.7562654
• Log P: 3.852181
• Molar Refractivity: 73.9051 cm^3
• Polarizability: 28.068901 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant