1-(3-Chloro-4-methylphenyl)-4-[(4-methylphenyl)sulfonyl]piperazine , CAS No.681844-41-7

CAS: 681844-41-7 Cat. No.: C975591 Peso molecular: 364.900

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=CC(=C(C=C3)C)Cl
• IUPAC Name: 1-(3-chloro-4-methylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
• InChIKey: MMURZHGINHMOIM-UHFFFAOYSA-N
• INCHI: 1S/C18H21ClN2O2S/c1-14-3-7-17(8-4-14)24(22,23)21-11-9-20(10-12-21)16-6-5-15(2)18(19)13-16/h3-8,13H,9-12H2,1-2H3
• Peso molecular: 364.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides
            • Level7 N,N-disubstituted p-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds - P-toluenesulfonamides
• Direct Parent: N,N-disubstituted p-toluenesulfonamides
• Alternative Parents: Phenylpiperazines N-arylpiperazines Benzenesulfonamides Benzenesulfonyl compounds Aminotoluenes Aniline and substituted anilines Dialkylarylamines Chlorobenzenes Organosulfonamides Aryl chlorides Sulfonyls Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - Phenylpiperazine - N-arylpiperazine - Benzenesulfonamide - Benzenesulfonyl group - Tertiary aliphatic/aromatic amine - Aminotoluene - Aniline or substituted anilines - Dialkylarylamine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Tertiary amine - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Amine - Organic oxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n,n-disubstituted p-toluenesulfonamides. These are p-toluenesulfonamide derivatives in which the sulfonamide moiety is N,N-disubstituted.
• 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

Propiedades químicas y físicas

• Peso molecular: 364.900 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 364.101 Da
• Monoisotopic Mass: 364.101 Da
• Topological Polar Surface Area: 49.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 506.000
• 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