4-Amino-N-(4-methylphenyl)benzenesulfonamide , CAS No.16803-95-5

CAS: 16803-95-5 Cat. No.: A1069417 Peso molecular: 262.33 PubChem CID: 572102

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N
• IUPAC Name: 4-amino-N-(4-methylphenyl)benzenesulfonamide
• InChIKey: QXIZWXNTAVXJNC-UHFFFAOYSA-N
• INCHI: 1S/C13H14N2O2S/c1-10-2-6-12(7-3-10)15-18(16,17)13-8-4-11(14)5-9-13/h2-9,15H,14H2,1H3
• Isómeros SMILES: CC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N
• PubChem CID: 572102
• Peso molecular: 262.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminobenzenesulfonamides
• Alternative Parents: Sulfanilides Benzenesulfonyl compounds Aniline and substituted anilines Toluenes Organosulfonamides Aminosulfonyl compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Aniline or substituted anilines - Toluene - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Organopnictogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Primary amine - Organosulfur compound - Organic oxide - Organonitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.
• 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: 262.330 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 262.078 Da
• Monoisotopic Mass: 262.078 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 348.000
• 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