CHEBI:120968 - 4-methylbenzenesulfonic acid [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-methoxyphenyl] ester

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 4-methylbenzenesulfonic acid [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-methoxyphenyl] ester
ChEBI ID CHEBI:120968
Stars This entity has been manually annotated by a third party.
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Formula C18H16N2O5S
Net Charge 0
Average Mass 372.397
Monoisotopic Mass 372.07799
InChI InChI=1S/C18H16N2O5S/c1-12-3-6-15(7-4-12)26(22,23)25-16-8-5-13(10-17(16)24-2)9-14(11-19)18(20)21/h3-10H,1-2H3,(H2,20,21)
InChIKey NUZCZZRTNXONGS-UHFFFAOYSA-N
SMILES CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)C=C(C#N)C(=O)N)OC
ChEBI Ontology
Outgoing 4-methylbenzenesulfonic acid [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-methoxyphenyl] ester (CHEBI:120968) is a cinnamamides (CHEBI:23247)
4-methylbenzenesulfonic acid [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-methoxyphenyl] ester (CHEBI:120968) is a secondary carboxamide (CHEBI:140325)
Manual Xref Database
LSM-32411 LINCS
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Last Modified
07 March 2018