1-(2,4-Dimethylphenyl)-4-[(2-methoxy-5-methylphenyl)sulfonyl]piperazine , CAS No.682346-10-7

CAS: 682346-10-7 Cat. No.: D1278656 Molecular Weight: 374.5

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)C)OC)C
• IUPAC Name: 1-(2,4-dimethylphenyl)-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
• InChIKey: JJAWJZGWPJEPGG-UHFFFAOYSA-N
• INCHI: 1S/C20H26N2O3S/c1-15-5-7-18(17(3)13-15)21-9-11-22(12-10-21)26(23,24)20-14-16(2)6-8-19(20)25-4/h5-8,13-14H,9-12H2,1-4H3
• Molecular Weight: 374.5

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 Aniline and substituted anilines Anisoles m-Xylenes Dialkylarylamines Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Toluenes Organosulfonamides Sulfonyls Azacyclic compounds Hydrocarbon derivatives Organic oxides 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 - Xylene - M-xylene - Anisole - Alkyl aryl ether - Toluene - Benzenoid - Organosulfonic acid amide - Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary amine - Azacycle - Ether - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - 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: 374.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• 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: 554.000
• 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