N-(2,2-difluoroethyl)-4-{[2-(pyridin-4-yl)ethyl]sulfamoyl}benzamide

• ChemBase ID: 735184
• Molecular Formular: C16H17F2N3O3S
• Molecular Mass: 369.3862864
• Monoisotopic Mass: 369.09586886
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCC(F)F)cc1)NCCc1ccncc1
• Canonical SMILES: FC(CNC(=O)c1ccc(cc1)S(=O)(=O)NCCc1ccncc1)F
• InChI: InChI=1S/C16H17F2N3O3S/c17-15(18)11-20-16(22)13-1-3-14(4-2-13)25(23,24)21-10-7-12-5-8-19-9-6-12/h1-6,8-9,15,21H,7,10-11H2,(H,20,22)
• InChIKey: GJPSVHAACFVZJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-difluoroethyl)-4-{[2-(pyridin-4-yl)ethyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-(2,2-difluoroethyl)-4-{[2-(pyridin-4-yl)ethyl]sulfamoyl}benzamide
• Synonyms: N-(2,2-difluoroethyl)-4-({[2-(4-pyridinyl)ethyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896504
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0227649
• LogD (pH = 7.4): 1.1361061
• Log P: 1.1390667
• Molar Refractivity: 88.8588 cm^3
• Polarizability: 34.0664 Å^3
• Polar Surface Area: 88.16 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: 1.3
• LOG S: -1.7
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 6