2-cyano-N-[3-(piperidine-1-sulfonyl)phenyl]acetamide

• ChemBase ID: 229215
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: S(=O)(=O)(N1CCCCC1)c1cc(NC(=O)CC#N)ccc1
• Canonical SMILES: N#CCC(=O)Nc1cccc(c1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C14H17N3O3S/c15-8-7-14(18)16-12-5-4-6-13(11-12)21(19,20)17-9-2-1-3-10-17/h4-6,11H,1-3,7,9-10H2,(H,16,18)
• InChIKey: DPYSSVMKFZWZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-[3-(piperidine-1-sulfonyl)phenyl]acetamide
• IUPAC Traditional name: 2-cyano-N-[3-(piperidine-1-sulfonyl)phenyl]acetamide
• Synonyms: 2-Cyano-N-[3-(piperidine-1-sulfonyl)-phenyl]-acetamide

Database IDs

• MDL Number: MFCD03966879
• PubChem SID: 164285125
• PubChem CID: 3751508

CALCULATED PROPERTIES

• Acid pKa: 9.051063
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0647606
• LogD (pH = 7.4): 1.0552994
• Log P: 1.0648825
• Molar Refractivity: 80.3377 cm^3
• Polarizability: 30.698563 Å^3
• Polar Surface Area: 90.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.282

Product Information

• Purity: 95%