2-(piperidine-1-sulfonyl)benzonitrile

• ChemBase ID: 252999
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: S(=O)(=O)(N1CCCCC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C12H14N2O2S/c13-10-11-6-2-3-7-12(11)17(15,16)14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9H2
• InChIKey: JLIANLCKGMVFKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidine-1-sulfonyl)benzonitrile
• IUPAC Traditional name: 2-(piperidine-1-sulfonyl)benzonitrile
• Synonyms: 2-(piperidin-1-ylsulfonyl)benzonitrile

Database IDs

• MDL Number: MFCD03998603
• PubChem SID: 164308909
• PubChem CID: 698002

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 1.733091
• LogD (pH = 7.4): 1.733091
• Log P: 1.733091
• Molar Refractivity: 65.8729 cm^3
• Polarizability: 25.92598 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.963

Product Information

• Purity: 95%