N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}pyridine-3-sulfonamide

• ChemBase ID: 780097
• Molecular Formular: C17H14FN3O3S
• Molecular Mass: 359.3747632
• Monoisotopic Mass: 359.07399054
• SMILES: S(=O)(=O)(c1cnccc1)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: Fc1ccccc1Oc1ncccc1CNS(=O)(=O)c1cccnc1
• InChI: InChI=1S/C17H14FN3O3S/c18-15-7-1-2-8-16(15)24-17-13(5-3-10-20-17)11-21-25(22,23)14-6-4-9-19-12-14/h1-10,12,21H,11H2
• InChIKey: VHKIIDGJRMCVGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}pyridine-3-sulfonamide
• IUPAC Traditional name: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}pyridine-3-sulfonamide
• Synonyms: N-{[2-(2-fluorophenoxy)-3-pyridinyl]methyl}-3-pyridinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.452212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3294153
• LogD (pH = 7.4): 2.3261316
• Log P: 2.3295276
• Molar Refractivity: 90.1821 cm^3
• Polarizability: 35.283215 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.81
• LOG S: -3.97
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 5