1-(2,4-Dimethylphenyl)-4-[(4-ethoxyphenyl)sulfonyl]piperazine , CAS No.682762-31-8

CAS: 682762-31-8 Cat. No.: D1229908 Peso molecular: 374.5

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=C(C=C(C=C3)C)C
• IUPAC Name: 1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)sulfonylpiperazine
• InChIKey: CPTWCRGKUNCFET-UHFFFAOYSA-N
• INCHI: 1S/C20H26N2O3S/c1-4-25-18-6-8-19(9-7-18)26(23,24)22-13-11-21(12-14-22)20-10-5-16(2)15-17(20)3/h5-10,15H,4,11-14H2,1-3H3
• Peso molecular: 374.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Benzenesulfonamides Benzenesulfonyl compounds m-Xylenes Phenoxy compounds Phenol ethers Dialkylarylamines Aniline and substituted anilines Alkyl aryl ethers Organosulfonamides Sulfonyls Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Benzenesulfonamide - Benzenesulfonyl group - Tertiary aliphatic/aromatic amine - Phenoxy compound - Dialkylarylamine - Aniline or substituted anilines - Phenol ether - Xylene - M-xylene - Alkyl aryl ether - Benzenoid - Organosulfonic acid amide - Monocyclic benzene moiety - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Tertiary amine - Azacycle - Ether - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 374.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 374.166 Da
• Monoisotopic Mass: 374.166 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 532.000
• 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