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

• ChemBase ID: 370939
• Molecular Formular: C15H21F2N3O3S
• Molecular Mass: 361.4073464
• Monoisotopic Mass: 361.12716899
• SMILES: S(=O)(=O)(NCC(F)F)c1ccc(C(=O)NCC[C@@H]2NCCC2)cc1
• Canonical SMILES: FC(CNS(=O)(=O)c1ccc(cc1)C(=O)NCC[C@H]1CCCN1)F
• InChI: InChI=1S/C15H21F2N3O3S/c16-14(17)10-20-24(22,23)13-5-3-11(4-6-13)15(21)19-9-7-12-2-1-8-18-12/h3-6,12,14,18,20H,1-2,7-10H2,(H,19,21)/t12-/m1/s1
• InChIKey: BNGOIINWQCIZJY-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.879513
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7110503
• LogD (pH = 7.4): -1.9744327
• Log P: -0.5828133
• Molar Refractivity: 86.4491 cm^3
• Polarizability: 33.547718 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.0
• LOG S: -2.69
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6