1-[(5-Chloro-2-methoxyphenyl)sulfonyl]-4-(2,4-dimethylphenyl)piperazine , CAS No.682762-35-2

CAS: 682762-35-2 Cat. No.: C938121 Molecular Weight: 394.900

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)N2CCN(CC2)S(=O)(=O)C3=C(C=CC(=C3)Cl)OC)C
• IUPAC Name: 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(2,4-dimethylphenyl)piperazine
• InChIKey: DKIJBWSMBRMORX-UHFFFAOYSA-N
• INCHI: 1S/C19H23ClN2O3S/c1-14-4-6-17(15(2)12-14)21-8-10-22(11-9-21)26(23,24)19-13-16(20)5-7-18(19)25-3/h4-7,12-13H,8-11H2,1-3H3
• Molecular Weight: 394.900

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 Benzenesulfonamides Benzenesulfonyl compounds m-Xylenes Phenoxy compounds Aniline and substituted anilines Anisoles Methoxybenzenes Dialkylarylamines Alkyl aryl ethers Chlorobenzenes Organosulfonamides Aryl chlorides Sulfonyls Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Benzenesulfonamide - Benzenesulfonyl group - Phenol ether - Tertiary aliphatic/aromatic amine - Phenoxy compound - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - Anisole - Xylene - M-xylene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Organosulfonic acid amide - Monocyclic benzene moiety - Benzenoid - Aryl chloride - Aryl halide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary amine - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Amine - Organic oxygen compound - 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: 394.900 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 394.112 Da
• Monoisotopic Mass: 394.112 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 560.000
• 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