DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-20 23:44:06 UTC
Update Date	2025-03-21 18:00:00 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00024533
Frequency	158.7
Structure
Chemical Formula	C₁₂H₁₂ClN₃O₄S
Molecular Mass	329.0237
SMILES	NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1
InChI Key	XLMLTTDNKUCGBT-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	benzene and substituted derivatives
Subclass	benzenesulfonamides
Direct Parent	benzenesulfonamides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	4-halobenzoic acids and derivatives amino acids and derivatives aminosulfonyl compounds aryl chlorides benzamides benzenesulfonyl compounds benzoyl derivatives carboxylic acids and derivatives chlorobenzenes furans heteroaromatic compounds hydrocarbon derivatives organic oxides organochlorides organooxygen compounds organopnictogen compounds organosulfonamides oxacyclic compounds phenylalkylamines primary carboxylic acid amides secondary alkylarylamines vinylogous amides
Substituents	primary carboxylic acid amide furan organosulfonic acid or derivatives aromatic heteromonocyclic compound amino acid or derivatives organochloride benzoyl organosulfur compound carboxylic acid derivative organohalogen compound benzamide organosulfonic acid amide organic oxide organonitrogen compound organopnictogen compound organoheterocyclic compound benzenesulfonyl group aryl chloride chlorobenzene vinylogous amide benzenesulfonamide aminosulfonyl compound heteroaromatic compound benzoic acid or derivatives halobenzoic acid or derivatives secondary amine carboxamide group secondary aliphatic/aromatic amine aryl halide 4-halobenzoic acid or derivatives oxacycle sulfonyl organic oxygen compound organic sulfonic acid or derivatives phenylalkylamine hydrocarbon derivative organic nitrogen compound halobenzene amine organooxygen compound

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