5-chloro-2-methoxy-4-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide , CAS No.701952-61-6

CAS: 701952-61-6 Cat. No.: C1295595 Molecular Weight: 326.8

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1Cl)S(=O)(=O)NCC2=CC=CC=N2)OC
• IUPAC Name: 5-chloro-2-methoxy-4-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
• InChIKey: YUVATKQDYAWWKS-UHFFFAOYSA-N
• INCHI: 1S/C14H15ClN2O3S/c1-10-7-13(20-2)14(8-12(10)15)21(18,19)17-9-11-5-3-4-6-16-11/h3-8,17H,9H2,1-2H3
• Molecular Weight: 326.8

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: Benzenesulfonamides Benzenesulfonyl compounds Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Chlorobenzenes Pyridines and derivatives Organosulfonamides Aryl chlorides Aminosulfonyl compounds Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: P-toluenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Pyridine - Organosulfonic acid amide - Heteroaromatic compound - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Azacycle - Ether - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic 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: 326.800 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 326.049 Da
• Monoisotopic Mass: 326.049 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 426.000
• 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