Piperazine, 1-(3-chlorophenyl)-4-[(4-chlorophenyl)sulfonyl]- , CAS No.329937-53-3

CAS: 329937-53-3 Cat. No.: P984514 Molecular Weight: 371.300 EC Number: 167-560-7

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=CC(=CC=C2)Cl)S(=O)(=O)C3=CC=C(C=C3)Cl
• IUPAC Name: 1-(3-chlorophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
• InChIKey: ZQPCZIANNZTUKO-UHFFFAOYSA-N
• INCHI: 1S/C16H16Cl2N2O2S/c17-13-4-6-16(7-5-13)23(21,22)20-10-8-19(9-11-20)15-3-1-2-14(18)12-15/h1-7,12H,8-11H2
• Molecular Weight: 371.300

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 Benzenesulfonamides Benzenesulfonyl compounds Dialkylarylamines Aniline and substituted anilines Chlorobenzenes Organosulfonamides Aryl chlorides Sulfonyls Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Benzenesulfonamide - Benzenesulfonyl group - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Benzenoid - Aryl chloride - Organosulfonic acid amide - Aryl halide - Monocyclic benzene moiety - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary amine - Azacycle - Organic oxide - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organic nitrogen compound - Organosulfur compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic 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: 371.300 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 370.031 Da
• Monoisotopic Mass: 370.031 Da
• Topological Polar Surface Area: 49.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 481.000
• 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