N-(5-Iodo-pyridin-2-YL)-4-methyl-benzosulfonamide - ≥95% , CAS No.209971-43-7

CAS: 209971-43-7 Cat. No.: N730144 Molecular Weight: 374.2 PubChem CID: 21772024

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 2.7

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)NC2=NC=C(C=C2)I
• IUPAC Name: N-(5-iodopyridin-2-yl)-4-methylbenzenesulfonamide
• InChIKey: FSQZWFRWAZIXCK-UHFFFAOYSA-N
• INCHI: 1S/C12H11IN2O2S/c1-9-2-5-11(6-3-9)18(16,17)15-12-7-4-10(13)8-14-12/h2-8H,1H3,(H,14,15)
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC2=NC=C(C=C2)I
• PubChem CID: 21772024
• Molecular Weight: 374.2

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 Pyridines and derivatives Organosulfonamides Imidolactams Aryl iodides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: P-toluenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Aryl halide - Aryl iodide - Pyridine - Imidolactam - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organoiodide - Organohalogen compound - 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: 374.200 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 373.959 Da
• Monoisotopic Mass: 373.959 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 361.000
• 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