N-(4-methoxyphenyl)-4-nitrobenzenesulfonamide - ≥98% , CAS No.16936-99-5

CAS: 16936-99-5 Cat. No.: N1045936 Molecular Weight: 308.31 PubChem CID: 750280

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: N-(4-methoxyphenyl)-4-nitrobenzenesulfonamide
• InChIKey: PGNXXIOBJLPXFL-UHFFFAOYSA-N
• INCHI: 1S/C13H12N2O5S/c1-20-12-6-2-10(3-7-12)14-21(18,19)13-8-4-11(5-9-13)15(16)17/h2-9,14H,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
• PubChem CID: 750280
• Molecular Weight: 308.31

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 Nitroaromatic compounds Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Nitrobenzene - Benzenesulfonyl group - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Ether - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic zwitterion - 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: 308.310 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 308.047 Da
• Monoisotopic Mass: 308.047 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 440.000
• 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