N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]acetamide , CAS No.428851-03-0

CAS: 428851-03-0 Cat. No.: N938039 Molecular Weight: 437.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C
• IUPAC Name: N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]acetamide
• InChIKey: JVVQYIRTRSUEHG-UHFFFAOYSA-N
• INCHI: 1S/C19H23N3O5S2/c1-15-3-7-18(8-4-15)28(24,25)21-11-13-22(14-12-21)29(26,27)19-9-5-17(6-10-19)20-16(2)23/h3-10H,11-14H2,1-2H3,(H,20,23)
• Molecular Weight: 437.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds - P-toluenesulfonamides
• Direct Parent: N,N-disubstituted p-toluenesulfonamides
• Alternative Parents: Benzenesulfonamides Acetanilides N-acetylarylamines Benzenesulfonyl compounds Piperazines Organosulfonamides Sulfonyls Acetamides Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - Acetanilide - Benzenesulfonamide - N-acetylarylamine - Anilide - Benzenesulfonyl group - N-arylamide - Piperazine - Organosulfonic acid amide - 1,4-diazinane - Acetamide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 437.500 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 437.108 Da
• Monoisotopic Mass: 437.108 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 764.000
• 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