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

• ChemBase ID: 864230
• Molecular Formular: C16H15F3N2O3S
• Molecular Mass: 372.3621096
• Monoisotopic Mass: 372.07554801
• SMILES: S(=O)(=O)(NCc1c(cc(cc1)F)F)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)NCc1ccc(cc1F)F
• InChI: InChI=1S/C16H15F3N2O3S/c17-6-7-20-16(22)11-2-1-3-14(8-11)25(23,24)21-10-12-4-5-13(18)9-15(12)19/h1-5,8-9,21H,6-7,10H2,(H,20,22)
• InChIKey: UTNUUHCGRICYES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.869282
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0881193
• LogD (pH = 7.4): 2.0868323
• Log P: 2.0881357
• Molar Refractivity: 86.7333 cm^3
• Polarizability: 32.842487 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.27
• LOG S: -3.85
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 6