3-(2-Aminoethyl)benzenesulfonamide , CAS No.81760-42-1

CAS: 81760-42-1 Cat. No.: A1304559 Peso molecular: 200.26 Número EC: 820-329-0

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)S(=O)(=O)N)CCN
• IUPAC Name: 3-(2-aminoethyl)benzenesulfonamide
• InChIKey: LVLOPTDNFFBZEJ-UHFFFAOYSA-N
• INCHI: 1S/C8H12N2O2S/c9-5-4-7-2-1-3-8(6-7)13(10,11)12/h1-3,6H,4-5,9H2,(H2,10,11,12)
• Peso molecular: 200.26

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: Benzenesulfonamides
• Alternative Parents: Phenethylamines Benzenesulfonyl compounds 2-arylethylamines Aralkylamines Organosulfonamides Aminosulfonyl compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Phenethylamine - Benzenesulfonyl group - 2-arylethylamine - Aralkylamine - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxide - Amine - Primary amine - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a 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: 200.260 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 200.062 Da
• Monoisotopic Mass: 200.062 Da
• Topological Polar Surface Area: 94.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 245.000
• 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