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

• ChemBase ID: 496209
• Molecular Formular: C11H15FN2O5S2
• Molecular Mass: 338.3756032
• Monoisotopic Mass: 338.04064181
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCS(=O)(=O)CC)c(cc1)F)N
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C11H15FN2O5S2/c1-2-20(16,17)6-5-14-11(15)9-7-8(21(13,18)19)3-4-10(9)12/h3-4,7H,2,5-6H2,1H3,(H,14,15)(H2,13,18,19)
• InChIKey: AGIKVRQPHRQKTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.551565
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0150496
• LogD (pH = 7.4): -1.0177189
• Log P: -1.0150154
• Molar Refractivity: 75.1404 cm^3
• Polarizability: 29.930866 Å^3
• Polar Surface Area: 123.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.81
• LOG S: -2.29
• Polar Surface Area: 123.4 Å^2
• Rotatable Bonds: 6