Compound Identification
SMILES
O[C@H]1CN(C[C@@H]1N1CCN(CC1)C(=O)C1=CC=CS1)C(=O)C1=CC=C(Cl)C=C1
InChIKey
InChIKey=FSPWVSGUSUBOCX-IRXDYDNUSA-N
Formula
C20H22ClN3O3S
Mass
419.92
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Benzenoids
-
Class
Benzene and substituted derivatives
- Subclass Benzoic acids and derivatives
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Class
Benzene and substituted derivatives
-
Superclass
Benzenoids
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Halobenzoic acids and derivatives
Direct Parent
4-halobenzoic acids and derivatives
Alternative Parents
Benzamides Thiophene carboxamides 2-heteroaryl carboxamides N-acylpyrrolidines Benzoyl derivatives N-alkylpiperazines Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Secondary alcohols 1,2-aminoalcohols Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
4-halobenzoic acid or derivatives - Benzamide - 2-heteroaryl carboxamide - Benzoyl - N-acylpyrrolidine - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Chlorobenzene - Halobenzene - N-alkylpiperazine - Aryl chloride - Aryl halide - 1,4-diazinane - Piperazine - Tertiary carboxylic acid amide - Pyrrolidine - Thiophene - Heteroaromatic compound - Tertiary amine - Secondary alcohol - Amino acid or derivatives - Tertiary aliphatic amine - 1,2-aminoalcohol - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
External Descriptors
Not available