N-(4-bromophenyl)-4-methyl-3-nitrobenzenesulfonamide - ≥97% , CAS No.296273-91-1

CAS: 296273-91-1 Cat. No.: N976149 PubChem CID: 4405150

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)Br)[N+](=O)[O-]
• IUPAC Name: N-(4-bromophenyl)-4-methyl-3-nitrobenzenesulfonamide
• InChIKey: CXRVMLNAXRUBOP-UHFFFAOYSA-N
• INCHI: 1S/C13H11BrN2O4S/c1-9-2-7-12(8-13(9)16(17)18)21(19,20)15-11-5-3-10(14)4-6-11/h2-8,15H,1H3
• Isomeric SMILES: CC1=C(C=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)Br)[N+](=O)[O-]
• PubChem CID: 4405150

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds
• Direct Parent: P-toluenesulfonamides
• Alternative Parents: Sulfanilides Benzenesulfonamides Benzenesulfonyl compounds Nitrotoluenes Nitrobenzenes Nitroaromatic compounds Bromobenzenes Organosulfonamides Aryl bromides Aminosulfonyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic salts Organobromides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-toluenesulfonamide - Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic salt - Organic nitrogen compound - Organobromide - Organonitrogen compound - Organohalogen compound - Hydrocarbon derivative - Organosulfur compound - Organic oxide - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide group.
• 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: 371.210 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 369.962 Da
• Monoisotopic Mass: 369.962 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 466.000
• 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