(+-)-TRANS-3-METHYL-1-[(4-METHYLPHENYL)SULFONYL]-4-PHENYLPIPERIDINE-4-CARBONITRILE (CHEM045575)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:27:50 UTC
Update Date2016-11-09 01:23:22 UTC
Accession NumberCHEM045575
Identification
Common Name(+-)-TRANS-3-METHYL-1-[(4-METHYLPHENYL)SULFONYL]-4-PHENYLPIPERIDINE-4-CARBONITRILE
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(3R,4S)-3-Methyl-1-(4-methylbenzenesulphonyl)-4-phenylpiperidine-4-carbonitrileGenerator
Chemical FormulaC20H22N2O2S
Average Molecular Mass354.470 g/mol
Monoisotopic Mass354.140 g/mol
CAS Registry Number25858-24-6
IUPAC Name(3R,4S)-3-methyl-1-(4-methylbenzenesulfonyl)-4-phenylpiperidine-4-carbonitrile
Traditional Name(3R,4S)-3-methyl-1-(4-methylbenzenesulfonyl)-4-phenylpiperidine-4-carbonitrile
SMILES[H][C@]1(C)CN(CC[C@@]1(C#N)C1=CC=CC=C1)S(=O)(=O)C1=CC=C(C)C=C1
InChI IdentifierInChI=1S/C20H22N2O2S/c1-16-8-10-19(11-9-16)25(23,24)22-13-12-20(15-21,17(2)14-22)18-6-4-3-5-7-18/h3-11,17H,12-14H2,1-2H3/t17-,20-/m0/s1
InChI KeyXFZXKHZEHPBOOY-PXNSSMCTSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as n,n-disubstituted p-toluenesulfonamides. These are p-toluenesulfonamide derivatives in which the sulfonamide moiety is N,N-disubstituted.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentN,N-disubstituted p-toluenesulfonamides
Alternative Parents
Substituents
  • N,n-disubstituted p-toluenesulfonamide
  • Phenylpiperidine
  • Benzenesulfonamide
  • Benzenesulfonyl group
  • Piperidine
  • Organosulfonic acid amide
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Nitrile
  • Carbonitrile
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organosulfur compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.02 g/LALOGPS
logP3.29ALOGPS
logP3.73ChemAxon
logS-4.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.17 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity99.48 m³·mol⁻¹ChemAxon
Polarizability38.36 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1109000000-37a9131960bcbe81f0f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4u-5419000000-0cd666ed1d37c2f7632cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9400000000-3fbe2e882dfec4146897Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-9de7f02be556429154f1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0409000000-7db18e5fe78ea03fd86dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-9500000000-aa7fd84b339218ba9b2eSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID154266
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available