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

• ChemBase ID: 232647
• Molecular Formular: C14H13F3N2O2S
• Molecular Mass: 330.3254296
• Monoisotopic Mass: 330.06498333
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)N)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Nc1cc(ccc1C)S(=O)(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N2O2S/c1-9-5-6-12(8-13(9)18)22(20,21)19-11-4-2-3-10(7-11)14(15,16)17/h2-8,19H,18H2,1H3
• InChIKey: OAXYHSGWCABISI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04611959
• PubChem SID: 164288557
• PubChem CID: 4583533

CALCULATED PROPERTIES

• Acid pKa: 7.9028225
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.021591
• LogD (pH = 7.4): 2.9198868
• Log P: 3.023255
• Molar Refractivity: 78.6055 cm^3
• Polarizability: 29.241766 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 3.378

Product Information

• Purity: 95%