2-(4-fluorobenzenesulfonyl)-octahydropyrrolo[1,2-a]piperazin-6-one

• ChemBase ID: 130079
• Molecular Formular: C13H15FN2O3S
• Molecular Mass: 298.3332032
• Monoisotopic Mass: 298.07874157
• SMILES: C1CN2C(=O)CCC2CN1S(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)N1CCN2C(C1)CCC2=O
• InChI: InChI=1S/C13H15FN2O3S/c14-10-1-4-12(5-2-10)20(18,19)15-7-8-16-11(9-15)3-6-13(16)17/h1-2,4-5,11H,3,6-9H2
• InChIKey: SNRTZFZAFBIBJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzenesulfonyl)-octahydropyrrolo[1,2-a]piperazin-6-one
• IUPAC Traditional name: unifiram
• Synonyms: Unifiram

Database IDs

• CAS Number: 272786-64-8
• PubChem SID: 162224364
• PubChem CID: 9861054
• CHEMBL: 140717
• Wikipedia Title: Unifiram

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.53011435
• LogD (pH = 7.4): 0.5301146
• Log P: 0.5301146
• Molar Refractivity: 71.1125 cm^3
• Polarizability: 28.03412 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true