3-(4-methanesulfonyl-2-oxopiperazin-1-yl)benzonitrile

• ChemBase ID: 732506
• Molecular Formular: C12H13N3O3S
• Molecular Mass: 279.31492
• Monoisotopic Mass: 279.06776229
• SMILES: S(=O)(=O)(N1CC(=O)N(c2cc(C#N)ccc2)CC1)C
• Canonical SMILES: N#Cc1cccc(c1)N1CCN(CC1=O)S(=O)(=O)C
• InChI: InChI=1S/C12H13N3O3S/c1-19(17,18)14-5-6-15(12(16)9-14)11-4-2-3-10(7-11)8-13/h2-4,7H,5-6,9H2,1H3
• InChIKey: HUNZRVMXBGGJJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methanesulfonyl-2-oxopiperazin-1-yl)benzonitrile
• IUPAC Traditional name: 3-(4-methanesulfonyl-2-oxopiperazin-1-yl)benzonitrile
• Synonyms: 3-[4-(methylsulfonyl)-2-oxo-1-piperazinyl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9561615
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6269749
• LogD (pH = 7.4): -0.626975
• Log P: -0.6269749
• Molar Refractivity: 69.0907 cm^3
• Polarizability: 27.21594 Å^3
• Polar Surface Area: 81.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.36
• LOG S: -1.81
• Polar Surface Area: 81.48 Å^2
• Rotatable Bonds: 1