N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-methyl-5-sulfamoylbenzamide

• ChemBase ID: 327752
• Molecular Formular: C16H16F2N2O4S
• Molecular Mass: 370.3710464
• Monoisotopic Mass: 370.07988444
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2c(c(c(cc2)OC)F)F)c(cc1)C)N
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)c1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C16H16F2N2O4S/c1-9-3-5-11(25(19,22)23)7-12(9)16(21)20-8-10-4-6-13(24-2)15(18)14(10)17/h3-7H,8H2,1-2H3,(H,20,21)(H2,19,22,23)
• InChIKey: WCNOOESXDQAQCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-methyl-5-sulfamoylbenzamide
• IUPAC Traditional name: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-methyl-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-N-(2,3-difluoro-4-methoxybenzyl)-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.190776
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.019212
• LogD (pH = 7.4): 2.0185976
• Log P: 2.01922
• Molar Refractivity: 88.7408 cm^3
• Polarizability: 33.68474 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -3.7
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 5