N-[(4-methylphenyl)sulfonyl]-N-(3-nitrophenyl)glycine - ≥95% , CAS No.16470-61-4

CAS: 16470-61-4 Cat. No.: N955135 PubChem CID: 8705388

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)O)C2=CC(=CC=C2)[N+](=O)[O-]
• IUPAC Name: 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)acetic acid
• InChIKey: OIKCVEHFZIFXGJ-UHFFFAOYSA-N
• INCHI: 1S/C15H14N2O6S/c1-11-5-7-14(8-6-11)24(22,23)16(10-15(18)19)12-3-2-4-13(9-12)17(20)21/h2-9H,10H2,1H3,(H,18,19)
• Isómeros SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)O)C2=CC(=CC=C2)[N+](=O)[O-]
• PubChem CID: 8705388

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 Alpha amino acids and derivatives Benzenesulfonamides Benzenesulfonyl compounds Nitrobenzenes Nitroaromatic compounds Organosulfonamides Aminosulfonyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - Alpha-amino acid or derivatives - Benzenesulfonamide - Sulfanilide - Nitrobenzene - Benzenesulfonyl group - Nitroaromatic compound - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic salt - Organic oxide - Carbonyl group - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organic cation - Aromatic homomonocyclic 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: 350.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 350.057 Da
• Monoisotopic Mass: 350.057 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 559.000
• 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