3-[(2-acetamidoethyl)sulfamoyl]-N-(2-fluoroethyl)benzamide

• ChemBase ID: 490767
• Molecular Formular: C13H18FN3O4S
• Molecular Mass: 331.3631232
• Monoisotopic Mass: 331.10020529
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCF)ccc1)NCCNC(=O)C
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)NCCNC(=O)C
• InChI: InChI=1S/C13H18FN3O4S/c1-10(18)15-7-8-17-22(20,21)12-4-2-3-11(9-12)13(19)16-6-5-14/h2-4,9,17H,5-8H2,1H3,(H,15,18)(H,16,19)
• InChIKey: VWKNFCKCMOYGLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8800745
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8998946
• LogD (pH = 7.4): -0.9011499
• Log P: -0.89987844
• Molar Refractivity: 79.0815 cm^3
• Polarizability: 30.581295 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.6
• LOG S: -2.41
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 7