N-(2,2-difluoroethyl)-4-{[2-(1H-pyrrol-1-yl)ethyl]sulfamoyl}benzamide

• ChemBase ID: 653715
• Molecular Formular: C15H17F2N3O3S
• Molecular Mass: 357.3755864
• Monoisotopic Mass: 357.09586886
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCC(F)F)cc1)NCCn1cccc1
• Canonical SMILES: FC(CNC(=O)c1ccc(cc1)S(=O)(=O)NCCn1cccc1)F
• InChI: InChI=1S/C15H17F2N3O3S/c16-14(17)11-18-15(21)12-3-5-13(6-4-12)24(22,23)19-7-10-20-8-1-2-9-20/h1-6,8-9,14,19H,7,10-11H2,(H,18,21)
• InChIKey: HXSSVVJGKCZSFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-difluoroethyl)-4-{[2-(1H-pyrrol-1-yl)ethyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-(2,2-difluoroethyl)-4-{[2-(pyrrol-1-yl)ethyl]sulfamoyl}benzamide
• Synonyms: N-(2,2-difluoroethyl)-4-({[2-(1H-pyrrol-1-yl)ethyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.892566
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4488702
• LogD (pH = 7.4): 1.4476503
• Log P: 1.4488858
• Molar Refractivity: 85.3926 cm^3
• Polarizability: 32.692745 Å^3
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.75
• LOG S: -3.3
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6