4-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-N-(2,2-difluoroethyl)benzene-1-sulfonamide

• ChemBase ID: 536585
• Molecular Formular: C15H19F2N3O3S
• Molecular Mass: 359.3914664
• Monoisotopic Mass: 359.11151892
• SMILES: S(=O)(=O)(NCC(F)F)c1ccc(C(=O)N2[C@H]3[C@@H](CC2)CNC3)cc1
• Canonical SMILES: FC(CNS(=O)(=O)c1ccc(cc1)C(=O)N1CC[C@@H]2[C@H]1CNC2)F
• InChI: InChI=1S/C15H19F2N3O3S/c16-14(17)9-19-24(22,23)12-3-1-10(2-4-12)15(21)20-6-5-11-7-18-8-13(11)20/h1-4,11,13-14,18-19H,5-9H2/t11-,13+/m0/s1
• InChIKey: DTBYYAXHXMYIOZ-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-N-(2,2-difluoroethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-N-(2,2-difluoroethyl)benzenesulfonamide
• Synonyms: N-(2,2-difluoroethyl)-4-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylcarbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.860267
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0520346
• LogD (pH = 7.4): -2.2344353
• Log P: -0.8368406
• Molar Refractivity: 84.5206 cm^3
• Polarizability: 32.84598 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.25
• LOG S: -2.92
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3