1-(4-methylbenzenesulfonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase ID: 69981
• Molecular Formular: C19H20N2O2S
• Molecular Mass: 340.4393
• Monoisotopic Mass: 340.12454889
• SMILES: N1(CCC(CC1)(C#N)c1ccccc1)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: N#CC1(CCN(CC1)S(=O)(=O)c1ccc(cc1)C)c1ccccc1
• InChI: InChI=1S/C19H20N2O2S/c1-16-7-9-18(10-8-16)24(22,23)21-13-11-19(15-20,12-14-21)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3
• InChIKey: RQTVIKMRXYJTDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)-4-phenylpiperidine-4-carbonitrile
• Synonyms: 4-Phenyl-1-(p-tolylsulphonyl)-piperidine-4-carbonitrile; 4-Phenyl-1-(p-tolylsulphonyl)piperidine-4-carbonitrile

Database IDs

• CAS Number: 24476-55-9
• MDL Number: MFCD00388677
• PubChem SID: 162035706
• PubChem CID: 90520

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3609278
• LogD (pH = 7.4): 3.3609278
• Log P: 3.3609278
• Molar Refractivity: 95.0077 cm^3
• Polarizability: 37.115433 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%