N-[2,6-dimethyl-3-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]-N,4-dimethylbenzenesulfonamide , CAS No.510737-74-3

CAS: 510737-74-3 Cat. No.: N1005174 Peso molecular: 451.600

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)N(C)C2=C(C=CC(=C2C)S(=O)(=O)N3CCN(CC3)C)C
• IUPAC Name: N-[2,6-dimethyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide
• InChIKey: PUSKNGNFKHCXSN-UHFFFAOYSA-N
• INCHI: 1S/C21H29N3O4S2/c1-16-6-9-19(10-7-16)29(25,26)23(5)21-17(2)8-11-20(18(21)3)30(27,28)24-14-12-22(4)13-15-24/h6-11H,12-15H2,1-5H3
• Peso molecular: 451.600

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: Sulfanilides Benzenesulfonamides Benzenesulfonyl compounds m-Xylenes N-methylpiperazines Organosulfonamides Aminosulfonyl compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Xylene - M-xylene - N-methylpiperazine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Organic oxygen compound - Amine - Organosulfur compound - Organonitrogen compound - 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: 451.600 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 451.16 Da
• Monoisotopic Mass: 451.16 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 774.000
• 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