DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:27:41 UTC
Update Date	2025-03-21 18:40:08 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00128710
Frequency	19.8
Structure
Chemical Formula	C₁₆H₁₇ClN₂O₆S
Molecular Mass	400.0496
SMILES	COc1ccc(CNc2cc(Cl)c(S(N)(=O)=O)cc2C(=O)O)cc1OC
InChI Key	BRKRZGRLXYOIIO-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	benzenoids
Class	benzene and substituted derivatives
Subclass	benzenesulfonamides
Direct Parent	benzenesulfonamides
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	1-carboxy-2-haloaromatic compounds 4-halobenzoic acids alkyl aryl ethers amino acids aminosulfonyl compounds anisoles aryl chlorides benzenesulfonyl compounds benzoic acids benzoyl derivatives chlorobenzenes dimethoxybenzenes halobenzoic acids hydrocarbon derivatives monocarboxylic acids and derivatives organic oxides organochlorides organopnictogen compounds organosulfonamides phenoxy compounds phenylalkylamines secondary alkylarylamines vinylogous amides
Substituents	phenol ether carboxylic acid amino acid or derivatives organochloride benzoyl organonitrogen compound 1-carboxy-2-haloaromatic compound benzenesulfonyl group aryl chloride chlorobenzene vinylogous amide halobenzoic acid benzenesulfonamide 4-halobenzoic acid methoxybenzene secondary aliphatic/aromatic amine aryl halide 4-halobenzoic acid or derivatives aromatic homomonocyclic compound anisole hydrocarbon derivative halobenzene phenoxy compound amine organosulfonic acid or derivatives ether amino acid alkyl aryl ether organosulfur compound carboxylic acid derivative organohalogen compound organosulfonic acid amide dimethoxybenzene organic oxide o-dimethoxybenzene organopnictogen compound benzoic acid aminosulfonyl compound benzoic acid or derivatives halobenzoic acid or derivatives secondary amine monocarboxylic acid or derivatives sulfonyl organic oxygen compound organic sulfonic acid or derivatives phenylalkylamine organic nitrogen compound organooxygen compound

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