3-{[(3,4-difluorophenyl)methyl]sulfamoyl}-N-(2-methoxyethyl)benzamide

• ChemBase ID: 614767
• Molecular Formular: C17H18F2N2O4S
• Molecular Mass: 384.3976264
• Monoisotopic Mass: 384.09553451
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCOC)ccc1)NCc1cc(c(cc1)F)F
• Canonical SMILES: COCCNC(=O)c1cccc(c1)S(=O)(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H18F2N2O4S/c1-25-8-7-20-17(22)13-3-2-4-14(10-13)26(23,24)21-11-12-5-6-15(18)16(19)9-12/h2-6,9-10,21H,7-8,11H2,1H3,(H,20,22)
• InChIKey: IBYZNHNILFMYJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3,4-difluorophenyl)methyl]sulfamoyl}-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: 3-{[(3,4-difluorophenyl)methyl]sulfamoyl}-N-(2-methoxyethyl)benzamide
• Synonyms: 3-{[(3,4-difluorobenzyl)amino]sulfonyl}-N-(2-methoxyethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.869629
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8401539
• LogD (pH = 7.4): 1.838868
• Log P: 1.8401705
• Molar Refractivity: 93.1766 cm^3
• Polarizability: 35.58812 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.81
• LOG S: -3.55
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7