4-Phenyl-1-(p-tolylsulphonyl)piperidine-4-carbonitrile

HCID 90520

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Basic information

CAS: 24476-55-9
Standard SMILES: Cc1ccc(S(=O)(=O)N2CCC(C#N)(c3ccccc3)CC2)cc1
InChIKey: RQTVIKMRXYJTDX-UHFFFAOYSA-N
Molecular formula: C19H20N2O2S
Average molar mass: 340.4 g/mol
Monoisotopic mass: 340.12454906

Names & identifiers

Preferred name: 4-Phenyl-1-(p-tolylsulphonyl)piperidine-4-carbonitrile
IUPAC: 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonitrile
English name: 4-phenyl-1-(p-tolylsulphonyl)piperidine-4-carbonitrile
Molecular formula: C19H20N2O2S
Molecular weight: 340.44

Names & synonyms

24476-55-94-Phenyl-1-(p-tolylsulphonyl)piperidine-4-carbonitrile1-[(4-methylphenyl)sulfonyl]-4-phenylpiperidine-4-carbonitrileC19H20N2O2S1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonitrile1-(4-methylbenzenesulfonyl)-4-phenylpiperidine-4-carbonitrileMFCD003886774-Piperidinecarbonitrile, 1-[(4-methylphenyl)sulfonyl]-4-phenyl-EINECS 246-283-64-Phenyl-1-(toluene-4-sulfonyl)-piperidine-4-carbonitrileDiphenoxylate impurity 1Oprea1_364970

Show more names

4-Phenyl-1-(p-tolylsulphonyl)4-Phenyl-1-tosylpiperidine-4-carbonitrile4-phenyl-1-(p-tolylsulphonyl)piperidine-4-4-Phenyl-1-(4-tolylsulfonyl)-4-piperidinecarbonitrile1-(4-methylphenyl)sulfonyl-4-phenyl-isonipecotonitrile

SCHEMBL13100914-Phenyl-1-(p-tolylsulfonyl)-piperidine-4-carbonitrileDTXSID80179243ALBB-025300STK736410AKOS003388374DS-1176DA-30095

Database identifiers

CAS: 24476-55-9
PubChem CID: 90520
DTXSID: DTXSID80179243
EC Number: 246-283-6
Nikkaji: J287.265J

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 69.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 24
Formal charge: 0
Complexity: 564

Physicochemical properties

Melting point: 200 · 200-201 °C
Boiling point: 533.8 · 533.8±60.0 °C(Predicted)
Density: 1.28 · 1.28±0.1 g/cm3(Predicted)
pka: -6.7 · -6.70±0.40(Predicted)
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
SMILES: N1(S(C2=CC=C(C)C=C2)(=O)=O)CCC(C2=CC=CC=C2)(C#N)CC1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338