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

• ChemBase ID: 597699
• Molecular Formular: C10H14FN3O5S2
• Molecular Mass: 339.3636632
• Monoisotopic Mass: 339.03589078
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCS(=O)(=O)NC)c(cc1)F)N
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C10H14FN3O5S2/c1-13-20(16,17)5-4-14-10(15)8-6-7(21(12,18)19)2-3-9(8)11/h2-3,6,13H,4-5H2,1H3,(H,14,15)(H2,12,18,19)
• InChIKey: AXSYBAMUAOFGAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[2-(methylsulfamoyl)ethyl]-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-[2-(methylsulfamoyl)ethyl]-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-{2-[(methylamino)sulfonyl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.548431
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5346488
• LogD (pH = 7.4): -1.5373375
• Log P: -1.5346143
• Molar Refractivity: 73.5258 cm^3
• Polarizability: 29.294266 Å^3
• Polar Surface Area: 135.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.33
• LOG S: -1.85
• Polar Surface Area: 135.43 Å^2
• Rotatable Bonds: 5