N-(2,2-difluoroethyl)-4-[(2-hydroxy-3-methoxypropyl)sulfamoyl]benzamide

• ChemBase ID: 695204
• Molecular Formular: C13H18F2N2O5S
• Molecular Mass: 352.3542264
• Monoisotopic Mass: 352.09044913
• SMILES: S(=O)(=O)(NCC(O)COC)c1ccc(C(=O)NCC(F)F)cc1
• Canonical SMILES: COCC(CNS(=O)(=O)c1ccc(cc1)C(=O)NCC(F)F)O
• InChI: InChI=1S/C13H18F2N2O5S/c1-22-8-10(18)6-17-23(20,21)11-4-2-9(3-5-11)13(19)16-7-12(14)15/h2-5,10,12,17-18H,6-8H2,1H3,(H,16,19)
• InChIKey: QNTDREWNBOPLFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-difluoroethyl)-4-[(2-hydroxy-3-methoxypropyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-(2,2-difluoroethyl)-4-[(2-hydroxy-3-methoxypropyl)sulfamoyl]benzamide
• Synonyms: N-(2,2-difluoroethyl)-4-{[(2-hydroxy-3-methoxypropyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Polarizability: 30.56064 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 9.889126
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.33372146
• LogD (pH = 7.4): -0.33495104
• Log P: -0.3337057
• Molar Refractivity: 78.6541 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 3
• Log P: 0.24
• LOG S: -3.28