2-fluoro-N-[2-(pyridin-3-yl)ethyl]-5-sulfamoylbenzamide

• ChemBase ID: 769890
• Molecular Formular: C14H14FN3O3S
• Molecular Mass: 323.3426632
• Monoisotopic Mass: 323.07399054
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCc2cnccc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCCc1cccnc1
• InChI: InChI=1S/C14H14FN3O3S/c15-13-4-3-11(22(16,20)21)8-12(13)14(19)18-7-5-10-2-1-6-17-9-10/h1-4,6,8-9H,5,7H2,(H,18,19)(H2,16,20,21)
• InChIKey: HWWOUYURDPIASX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[2-(pyridin-3-yl)ethyl]-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-[2-(pyridin-3-yl)ethyl]-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-[2-(3-pyridinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.551651
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.50083125
• LogD (pH = 7.4): 0.58774817
• Log P: 0.59175676
• Molar Refractivity: 79.6181 cm^3
• Polarizability: 30.58618 Å^3
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.05
• LOG S: -1.61
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 5