N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide - ≥97% , CAS No.60160-52-3

CAS: 60160-52-3 Cat. No.: N1038679 PubChem CID: 867300

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)S(=O)(=O)NCC(=O)NN
• IUPAC Name: N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
• InChIKey: MTPQROAGBZYQKF-UHFFFAOYSA-N
• INCHI: 1S/C8H11N3O3S/c9-11-8(12)6-10-15(13,14)7-4-2-1-3-5-7/h1-5,10H,6,9H2,(H,11,12)
• Isomeric SMILES: C1=CC=C(C=C1)S(=O)(=O)NCC(=O)NN
• PubChem CID: 867300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Alpha amino acids and derivatives Benzenesulfonyl compounds Organosulfonamides Aminosulfonyl compounds Carboxylic acid hydrazides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Benzenesulfonamide - Benzenesulfonyl group - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Carboxylic acid hydrazide - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 229.260 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 229.052 Da
• Monoisotopic Mass: 229.052 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 304.000
• 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