3-{[2-(dimethylsulfamoyl)ethyl]sulfamoyl}-N-(2-fluoroethyl)benzamide

• ChemBase ID: 577404
• Molecular Formular: C13H20FN3O5S2
• Molecular Mass: 381.4434032
• Monoisotopic Mass: 381.08284098
• SMILES: S(=O)(=O)(CCNS(=O)(=O)c1cc(C(=O)NCCF)ccc1)N(C)C
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H20FN3O5S2/c1-17(2)23(19,20)9-8-16-24(21,22)12-5-3-4-11(10-12)13(18)15-7-6-14/h3-5,10,16H,6-9H2,1-2H3,(H,15,18)
• InChIKey: CIXLAGMHBQEVBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(dimethylsulfamoyl)ethyl]sulfamoyl}-N-(2-fluoroethyl)benzamide
• IUPAC Traditional name: 3-{[2-(dimethylsulfamoyl)ethyl]sulfamoyl}-N-(2-fluoroethyl)benzamide
• Synonyms: 3-[({2-[(dimethylamino)sulfonyl]ethyl}amino)sulfonyl]-N-(2-fluoroethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.879998
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0289905
• LogD (pH = 7.4): -1.0302461
• Log P: -1.0289743
• Molar Refractivity: 87.703 cm^3
• Polarizability: 34.7496 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.27
• LOG S: -3.52
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 7