2-hydrazinyl-N-(4-methoxyphenyl)-5-nitrobenzene-1-sulfonamide - ≥95% , CAS No.328028-23-5

CAS: 328028-23-5 Cat. No.: H995313 Molecular Weight: 338.340 EC Number: 102-726-4

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)NS(=O)(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NN
• IUPAC Name: 2-hydrazinyl-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
• InChIKey: CYHLHQBJXQJIPQ-UHFFFAOYSA-N
• INCHI: 1S/C13H14N4O5S/c1-22-11-5-2-9(3-6-11)16-23(20,21)13-8-10(17(18)19)4-7-12(13)15-14/h2-8,15-16H,14H2,1H3
• Molecular Weight: 338.340

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Methoxyanilines Nitrobenzenes Anisoles Phenylhydrazines Phenoxy compounds Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Hydrazines and derivatives Organic oxides Organic salts Organic zwitterions
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Nitrobenzene - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - Phenylhydrazine - Alkyl aryl ether - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Ether - Organic 1,3-dipolar compound - Organic oxoazanium - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic salt - Hydrazine derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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: 338.340 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 338.068 Da
• Monoisotopic Mass: 338.068 Da
• Topological Polar Surface Area: 148.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 495.000
• 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