CHEBI:113068 - 4-methyl-3-(4-morpholinylsulfonyl)benzoic acid [3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] ester

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 4-methyl-3-(4-morpholinylsulfonyl)benzoic acid [3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] ester
ChEBI ID CHEBI:113068
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C23H22N4O6S
Net Charge 0
Average Mass 482.511
Monoisotopic Mass 482.12601
InChI InChI=1S/C23H22N4O6S/c1-15-6-7-16(12-21(15)34(30,31)27-8-10-32-11-9-27)23(29)33-14-20(28)17(13-24)22-25-18-4-2-3-5-19(18)26-22/h2-7,12,17H,8-11,14H2,1H3,(H,25,26)
InChIKey ZOPPPGUCZLOTJV-UHFFFAOYSA-N
SMILES CC1=C(C=C(C=C1)C(=O)OCC(=O)C(C#N)C2=NC3=CC=CC=C3N2)S(=O)(=O)N4CCOCC4
ChEBI Ontology
Outgoing 4-methyl-3-(4-morpholinylsulfonyl)benzoic acid [3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] ester (CHEBI:113068) is a benzoate ester (CHEBI:36054)
Manual Xref Database
LSM-24478 LINCS
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