N-{3-[(2-fluorophenyl)sulfanyl]propyl}-3-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 95672
• Molecular Formular: C16H15F4NO2S2
• Molecular Mass: 393.4194128
• Monoisotopic Mass: 393.04803361
• SMILES: S(=O)(=O)(c1cc(ccc1)C(F)(F)F)NCCCSc1ccccc1F
• Canonical SMILES: Fc1ccccc1SCCCNS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H15F4NO2S2/c17-14-7-1-2-8-15(14)24-10-4-9-21-25(22,23)13-6-3-5-12(11-13)16(18,19)20/h1-3,5-8,11,21H,4,9-10H2
• InChIKey: DCFSOYBOYBJQNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(2-fluorophenyl)sulfanyl]propyl}-3-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-{3-[(2-fluorophenyl)sulfanyl]propyl}-3-(trifluoromethyl)benzenesulfonamide
• Synonyms: N-{3-[(2-fluorophenyl)thio]propyl}-3-(trifluoromethyl)benzenesulphonamide

Database IDs

• MDL Number: MFCD00105849
• PubChem SID: 162082321
• PubChem CID: 2780204

CALCULATED PROPERTIES

• Acid pKa: 9.99342
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2096105
• LogD (pH = 7.4): 4.208643
• Log P: 4.209623
• Molar Refractivity: 91.0652 cm^3
• Polarizability: 34.6306 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true