CHEBI:228623 - PharmaGSID_48506

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name PharmaGSID_48506
ChEBI ID CHEBI:228623
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C19H22ClN3O3S
Net Charge 0
Average Mass 407.910
Monoisotopic Mass 407.10704
InChI InChI=1S/C19H22ClN3O3S/c1-27(25,26)17-7-6-14(11-16(17)20)15(10-13-4-2-3-5-13)19(24)23-18-12-21-8-9-22-18/h6-9,11-13,15H,2-5,10H2,1H3,(H,22,23,24)/t15-/m1/s1
InChIKey QULLOTSYPAOTIW-OAHLLOKOSA-N
SMILES ClC=1C=C([C@@H](CC2CCCC2)C(=O)NC3=NC=CN=C3)C=CC1S(=O)(=O)C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in urine (BTO:0001419). See: MetaboLights Study
ChEBI Ontology
Outgoing PharmaGSID_48506 (CHEBI:228623) is a acetamides (CHEBI:22160)
IUPAC Name
(2R)-2-(3-chloro-4-methylsulonylphenyl)-3-cyclopentyl-N-pyrazin-2-ylpropanamide
Manual Xref Database
28643869 ChemSpider
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