N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}propane-1-sulfonamide

• ChemBase ID: 795638
• Molecular Formular: C15H16F2N2O3S
• Molecular Mass: 342.3609464
• Monoisotopic Mass: 342.08496982
• SMILES: S(=O)(=O)(NCc1c(Oc2cc(c(cc2)F)F)nccc1)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H16F2N2O3S/c1-2-8-23(20,21)19-10-11-4-3-7-18-15(11)22-12-5-6-13(16)14(17)9-12/h3-7,9,19H,2,8,10H2,1H3
• InChIKey: KRHRDNPTCLWLBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}propane-1-sulfonamide
• IUPAC Traditional name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}propane-1-sulfonamide
• Synonyms: N-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}-1-propanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.166811
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.606823
• LogD (pH = 7.4): 2.606237
• Log P: 2.6068954
• Molar Refractivity: 81.8028 cm^3
• Polarizability: 31.899391 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.69
• LOG S: -4.42
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4