N-(2,2-difluoroethyl)-4-[(oxan-3-ylmethyl)sulfamoyl]benzamide

• ChemBase ID: 504107
• Molecular Formular: C15H20F2N2O4S
• Molecular Mass: 362.3921064
• Monoisotopic Mass: 362.11118457
• SMILES: S(=O)(=O)(NCC1COCCC1)c1ccc(C(=O)NCC(F)F)cc1
• Canonical SMILES: FC(CNC(=O)c1ccc(cc1)S(=O)(=O)NCC1CCCOC1)F
• InChI: InChI=1S/C15H20F2N2O4S/c16-14(17)9-18-15(20)12-3-5-13(6-4-12)24(21,22)19-8-11-2-1-7-23-10-11/h3-6,11,14,19H,1-2,7-10H2,(H,18,20)
• InChIKey: KUJCJDNRARIKFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-difluoroethyl)-4-[(oxan-3-ylmethyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-(2,2-difluoroethyl)-4-[(oxan-3-ylmethyl)sulfamoyl]benzamide
• Synonyms: N-(2,2-difluoroethyl)-4-{[(tetrahydro-2H-pyran-3-ylmethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8963995
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8069328
• LogD (pH = 7.4): 0.8057236
• Log P: 0.8069483
• Molar Refractivity: 84.8428 cm^3
• Polarizability: 32.780655 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.0
• LOG S: -2.7
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5