2-{2-[4-(4-methoxyphenyl)-1-piperazinyl]-2-oxoethyl}-1,2-benzisothiazol-3(2H)-one 1,1-dioxide , CAS No.578737-26-5

CAS: 578737-26-5 Cat. No.: M955901 Molecular Weight: 415.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)N2CCN(CC2)C(=O)CN3C(=O)C4=CC=CC=C4S3(=O)=O
• IUPAC Name: 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
• InChIKey: PDHNJIJFXRZRQQ-UHFFFAOYSA-N
• INCHI: 1S/C20H21N3O5S/c1-28-16-8-6-15(7-9-16)21-10-12-22(13-11-21)19(24)14-23-20(25)17-4-2-3-5-18(17)29(23,26)27/h2-9H,10-14H2,1H3
• Molecular Weight: 415.500

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 Methoxyanilines Aminophenyl ethers Benzothiazoles Phenoxy compounds Methoxybenzenes Dialkylarylamines Anisoles Alkyl aryl ethers Tertiary carboxylic acid amides Organosulfonic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Alpha-amino acid or derivatives - Aminophenyl ether - 1,2-benzothiazole - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Carboxamide group - Amino acid or derivatives - Tertiary amine - Azacycle - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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: 415.500 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 415.12 Da
• Monoisotopic Mass: 415.12 Da
• Topological Polar Surface Area: 95.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 721.000
• 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