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

• ChemBase ID: 647019
• Molecular Formular: C15H17F2N3O3S
• Molecular Mass: 357.3755864
• Monoisotopic Mass: 357.09586886
• SMILES: S(=O)(=O)(NCC(F)F)c1ccc(C(=O)NCCn2cccc2)cc1
• Canonical SMILES: FC(CNS(=O)(=O)c1ccc(cc1)C(=O)NCCn1cccc1)F
• InChI: InChI=1S/C15H17F2N3O3S/c16-14(17)11-19-24(22,23)13-5-3-12(4-6-13)15(21)18-7-10-20-8-1-2-9-20/h1-6,8-9,14,19H,7,10-11H2,(H,18,21)
• InChIKey: KQGQDPYJZGHBNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.4487257
• LogD (pH = 7.4): 1.4364003
• Log P: 1.4488858
• Molar Refractivity: 85.3926 cm^3
• Polarizability: 32.692757 Å^3
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 8.8809
• H Acceptors: 3
• H Donor: 2

供应商提供(Chembridge)

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