2-ethoxy-5-isopropyl-4-methyl-N-(2-pyridinylmethyl)benzenesulfonamide , CAS No.718601-90-2

CAS: 718601-90-2 Cat. No.: E1241124 Molecular Weight: 348.5

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCOC1=C(C=C(C(=C1)C)C(C)C)S(=O)(=O)NCC2=CC=CC=N2
• IUPAC Name: 2-ethoxy-4-methyl-5-propan-2-yl-N-(pyridin-2-ylmethyl)benzenesulfonamide
• InChIKey: SZWGBRAGXUKXMW-UHFFFAOYSA-N
• INCHI: 1S/C18H24N2O3S/c1-5-23-17-10-14(4)16(13(2)3)11-18(17)24(21,22)20-12-15-8-6-7-9-19-15/h6-11,13,20H,5,12H2,1-4H3
• Molecular Weight: 348.5

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 Phenylpropanes Benzenesulfonyl compounds Cumenes Phenoxy compounds Phenol ethers Alkyl aryl ethers Pyridines and derivatives Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: P-toluenesulfonamide - Benzenesulfonamide - Cumene - Phenylpropane - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Alkyl aryl ether - Pyridine - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Organoheterocyclic compound - Ether - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - 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: 348.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 348.151 Da
• Monoisotopic Mass: 348.151 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 475.000
• 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