N-(4-ethylphenyl)-2-nitrobenzenesulfonamide , CAS No.296275-18-8

CAS: 296275-18-8 Cat. No.: N1014997 PubChem CID: 306815

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC=C2[N+](=O)[O-]
• IUPAC Name: N-(4-ethylphenyl)-2-nitrobenzenesulfonamide
• InChIKey: DMLXSDZXXYRPTA-UHFFFAOYSA-N
• INCHI: 1S/C14H14N2O4S/c1-2-11-7-9-12(10-8-11)15-21(19,20)14-6-4-3-5-13(14)16(17)18/h3-10,15H,2H2,1H3
• Isomeric SMILES: CCC1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC=C2[N+](=O)[O-]
• PubChem CID: 306815
• NSC Number: 204504

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 Nitrobenzenes Benzenesulfonyl compounds Nitroaromatic compounds Organosulfonamides Aminosulfonyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Nitrobenzene - Benzenesulfonyl group - Nitroaromatic compound - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - 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: 306.340 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 306.067 Da
• Monoisotopic Mass: 306.067 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 447.000
• 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