N-(3-methoxyphenyl)-N-[(4-methylphenyl)sulfonyl]glycine - ≥95% , CAS No.333454-33-4

CAS: 333454-33-4 Cat. No.: N989876 PubChem CID: 875796

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)OC
• IUPAC Name: 2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetic acid
• InChIKey: ZKKDTTJJKCDQEZ-UHFFFAOYSA-N
• INCHI: 1S/C16H17NO5S/c1-12-6-8-15(9-7-12)23(20,21)17(11-16(18)19)13-4-3-5-14(10-13)22-2/h3-10H,11H2,1-2H3,(H,18,19)
• Isómeros SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)O)C2=CC(=CC=C2)OC
• PubChem CID: 875796

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 Methoxyanilines Methoxybenzenes Phenoxy compounds Anisoles Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - Alpha-amino acid or derivatives - Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - 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: 335.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 335.083 Da
• Monoisotopic Mass: 335.083 Da
• Topological Polar Surface Area: 92.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 493.000
• 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