5-amino-2-methyl-N-[3-(trifluoromethyl)phenyl]benzene-1-sulfonamide

• ChemBase ID: 232550
• Molecular Formular: C14H13F3N2O2S
• Molecular Mass: 330.3254296
• Monoisotopic Mass: 330.06498333
• SMILES: S(=O)(=O)(c1cc(N)ccc1C)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Nc1ccc(c(c1)S(=O)(=O)Nc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C14H13F3N2O2S/c1-9-5-6-11(18)8-13(9)22(20,21)19-12-4-2-3-10(7-12)14(15,16)17/h2-8,19H,18H2,1H3
• InChIKey: FJIZCQVQTSPIPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methyl-N-[3-(trifluoromethyl)phenyl]benzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-2-methyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
• Synonyms: 5-amino-2-methyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

Database IDs

• MDL Number: MFCD04611960
• PubChem SID: 164288460
• PubChem CID: 3864539

CALCULATED PROPERTIES

• Acid pKa: 7.814678
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0206983
• LogD (pH = 7.4): 2.9004912
• Log P: 3.023255
• Molar Refractivity: 78.6055 cm^3
• Polarizability: 29.242306 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 3.428

Product Information

• Purity: 95%