N-{3-[5-(trifluoromethyl)pyridin-2-yl]propyl}methanesulfonamide

• ChemBase ID: 443358
• Molecular Formular: C10H13F3N2O2S
• Molecular Mass: 282.2826296
• Monoisotopic Mass: 282.06498333
• SMILES: S(=O)(=O)(NCCCc1ncc(C(F)(F)F)cc1)C
• Canonical SMILES: CS(=O)(=O)NCCCc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C10H13F3N2O2S/c1-18(16,17)15-6-2-3-9-5-4-8(7-14-9)10(11,12)13/h4-5,7,15H,2-3,6H2,1H3
• InChIKey: XLLBBLZPZGCNBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[5-(trifluoromethyl)pyridin-2-yl]propyl}methanesulfonamide
• IUPAC Traditional name: N-{3-[5-(trifluoromethyl)pyridin-2-yl]propyl}methanesulfonamide
• Synonyms: N-{3-[5-(trifluoromethyl)pyridin-2-yl]propyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.00649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.67527723
• LogD (pH = 7.4): 0.68014944
• Log P: 0.68022156
• Molar Refractivity: 60.3252 cm^3
• Polarizability: 23.411776 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.15
• LOG S: -2.24
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 5