2-(2-(4-(3-chlorophenyl)piperazin-1-yl)-2-oxoethyl)benzo[d]isothiazol-3(2H)-one 1,1-dioxide , CAS No.678546-99-1

CAS: 678546-99-1 Cat. No.: C973764 Molecular Weight: 419.900

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=CC(=CC=C2)Cl)C(=O)CN3C(=O)C4=CC=CC=C4S3(=O)=O
• IUPAC Name: 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
• InChIKey: AWHFZQVRASSLJU-UHFFFAOYSA-N
• INCHI: 1S/C19H18ClN3O4S/c20-14-4-3-5-15(12-14)21-8-10-22(11-9-21)18(24)13-23-19(25)16-6-1-2-7-17(16)28(23,26)27/h1-7,12H,8-11,13H2
• Molecular Weight: 419.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Alpha amino acids and derivatives Benzothiazoles Dialkylarylamines Aniline and substituted anilines Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Organosulfonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Alpha-amino acid or derivatives - 1,2-benzothiazole - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Amino acid or derivatives - Carboxamide group - Tertiary amine - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 419.900 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 419.071 Da
• Monoisotopic Mass: 419.071 Da
• Topological Polar Surface Area: 86.400 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 717.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1