N-(3-fluorophenyl)-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]methanesulfonamide

• ChemBase ID: 492208
• Molecular Formular: C13H16FN3O4S
• Molecular Mass: 329.3472432
• Monoisotopic Mass: 329.08455523
• SMILES: S(=O)(=O)(N(CC(=O)N1CC(=O)NCC1)c1cc(F)ccc1)C
• Canonical SMILES: O=C1NCCN(C1)C(=O)CN(S(=O)(=O)C)c1cccc(c1)F
• InChI: InChI=1S/C13H16FN3O4S/c1-22(20,21)17(11-4-2-3-10(14)7-11)9-13(19)16-6-5-15-12(18)8-16/h2-4,7H,5-6,8-9H2,1H3,(H,15,18)
• InChIKey: IGOPAVKYBUCLAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluorophenyl)-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]methanesulfonamide
• IUPAC Traditional name: N-(3-fluorophenyl)-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]methanesulfonamide
• Synonyms: N-(3-fluorophenyl)-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.91083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4456524
• LogD (pH = 7.4): -1.4456536
• Log P: -1.4456524
• Molar Refractivity: 76.389 cm^3
• Polarizability: 30.084757 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -2.57
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3