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

• ChemBase ID: 229470
• Molecular Formular: C13H11F3N2O2S
• Molecular Mass: 316.2988496
• Monoisotopic Mass: 316.04933326
• SMILES: S(=O)(=O)(Nc1cc(C(F)(F)F)ccc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H11F3N2O2S/c14-13(15,16)9-3-1-5-11(7-9)18-21(19,20)12-6-2-4-10(17)8-12/h1-8,18H,17H2
• InChIKey: LNRXTKNBQCSDLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02708237
• PubChem SID: 164285380
• PubChem CID: 3819089

CALCULATED PROPERTIES

• Acid pKa: 7.741475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.507463
• LogD (pH = 7.4): 2.368803
• Log P: 2.5098336
• Molar Refractivity: 73.5643 cm^3
• Polarizability: 27.500792 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 2.929

Product Information

• Purity: 95%