N-(4-bromophenyl)-N-[(4-methylphenyl)sulfonyl]glycine - ≥95% , CAS No.333453-95-5

CAS: 333453-95-5 Cat. No.: N983270 PubChem CID: 1100044

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)O)C2=CC=C(C=C2)Br
• IUPAC Name: 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetic acid
• InChIKey: NYCOPKHTLRGQAA-UHFFFAOYSA-N
• INCHI: 1S/C15H14BrNO4S/c1-11-2-8-14(9-3-11)22(20,21)17(10-15(18)19)13-6-4-12(16)5-7-13/h2-9H,10H2,1H3,(H,18,19)
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)O)C2=CC=C(C=C2)Br
• PubChem CID: 1100044

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: Sulfanilides Alpha amino acids and derivatives Benzenesulfonamides Benzenesulfonyl compounds Bromobenzenes Organosulfonamides Aryl bromides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organobromides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - Alpha-amino acid or derivatives - Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organohalogen compound - Organic oxygen compound - Organosulfur compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic 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: 384.200 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 382.983 Da
• Monoisotopic Mass: 382.983 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 474.000
• 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