DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 15:05:26 UTC
Update Date	2025-03-25 00:55:44 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID02213954
Frequency	0.5
Structure
Chemical Formula	C₁₃H₁₈ClN₃O₄S
Molecular Mass	347.0707
SMILES	CCN1CCN(c2cc(Cl)c(S(N)(=O)=O)cc2C(=O)O)CC1
InChI Key	GGKOZMUGFCSWQJ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organoheterocyclic compounds
Class	diazinanes
Subclass	piperazines
Direct Parent	phenylpiperazines
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-carboxy-2-haloaromatic compounds 4-halobenzoic acids amino acids aminobenzenesulfonamides aminobenzoic acids and derivatives aminosulfonyl compounds aniline and substituted anilines aryl chlorides azacyclic compounds benzenesulfonyl compounds benzoic acids benzoyl derivatives chlorobenzenes dialkylarylamines halobenzoic acids hydrocarbon derivatives monocarboxylic acids and derivatives n-alkylpiperazines n-arylpiperazines organic oxides organochlorides organooxygen compounds organopnictogen compounds organosulfonamides trialkylamines vinylogous amides
Substituents	monocyclic benzene moiety carboxylic acid amino acid or derivatives organochloride benzoyl organonitrogen compound 1-carboxy-2-haloaromatic compound aminobenzoic acid or derivatives benzenesulfonyl group aryl chloride chlorobenzene vinylogous amide halobenzoic acid benzenesulfonamide 4-halobenzoic acid azacycle n-alkylpiperazine tertiary aliphatic amine aryl halide phenylpiperazine 4-halobenzoic acid or derivatives hydrocarbon derivative halobenzene amine organosulfonic acid or derivatives aminobenzenesulfonamide aromatic heteromonocyclic compound amino acid organosulfur compound carboxylic acid derivative organohalogen compound organosulfonic acid amide organic oxide tertiary aliphatic/aromatic amine organopnictogen compound benzoic acid dialkylarylamine tertiary amine aminosulfonyl compound aniline or substituted anilines benzoic acid or derivatives halobenzoic acid or derivatives monocarboxylic acid or derivatives sulfonyl organic oxygen compound organic sulfonic acid or derivatives benzenoid organic nitrogen compound n-arylpiperazine organooxygen compound

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