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CHEBI:228714 - 3-(4-chloroanilino)-2-(isopropylsulfonyl)acrylonitrile

ChEBI IDCHEBI:228714
ChEBI Name3-(4-chloroanilino)-2-(isopropylsulfonyl)acrylonitrile
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC12H13ClN2O2S
Net Charge0
Average Mass284.768
Monoisotopic Mass284.03863
SMILESCC(C)S(=O)(=O)C(C#N)=CNc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O2S/c1-9(2)18(16,17)12(7-14)8-15-11-5-3-10(13)4-6-11/h3-6,8-9,15H,1-2H3
InChIKeyMJEPGJGSFYYKMR-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) urine (BTO:0001419) MetaboLights (MTBLS8662)
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
3-(4-chloroanilino)-2-(isopropylsulfonyl)acrylonitrile (CHEBI:228714) is a substituted aniline (CHEBI:48975)
IUPAC Name 
3-(4-chloroanilino)-2-propan-2-ylsulonylprop-2-enenitrile
Manual XrefsDatabases
3786653ChemSpider