N-[2-(2-ethoxyphenyl)ethyl]-2-fluoro-5-sulfamoylbenzamide

• ChemBase ID: 676089
• Molecular Formular: C17H19FN2O4S
• Molecular Mass: 366.4071632
• Monoisotopic Mass: 366.10495632
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCc2c(OCC)cccc2)c(cc1)F)N
• Canonical SMILES: CCOc1ccccc1CCNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C17H19FN2O4S/c1-2-24-16-6-4-3-5-12(16)9-10-20-17(21)14-11-13(25(19,22)23)7-8-15(14)18/h3-8,11H,2,9-10H2,1H3,(H,20,21)(H2,19,22,23)
• InChIKey: PQRDIXHXSHFMDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-ethoxyphenyl)ethyl]-2-fluoro-5-sulfamoylbenzamide
• IUPAC Traditional name: N-[2-(2-ethoxyphenyl)ethyl]-2-fluoro-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-N-[2-(2-ethoxyphenyl)ethyl]-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5516405
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0085318
• LogD (pH = 7.4): 2.0058627
• Log P: 2.008566
• Molar Refractivity: 92.9868 cm^3
• Polarizability: 35.81269 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.99
• LOG S: -3.57
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 7