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24476-55-9 molecular structure
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1-(4-methylbenzenesulfonyl)-4-phenylpiperidine-4-carbonitrile

ChemBase ID: 69981
Molecular Formular: C19H20N2O2S
Molecular Mass: 340.4393
Monoisotopic Mass: 340.12454889
SMILES and InChIs

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

Cite this record

CBID:69981 http://www.chembase.cn/molecule-69981.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
24476-55-9
MDL Number
MFCD00388677
PubChem SID
162035706
PubChem CID
90520

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 90520 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3609278  LogD (pH = 7.4) 3.3609278 
Log P 3.3609278  Molar Refractivity 95.0077 cm3
Polarizability 37.115433 Å3 Polar Surface Area 61.17 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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