N-(4-Iodophenyl)-4-methylbenzenesulfonamide - ≥95% , CAS No.158268-30-5

CAS: 158268-30-5 Cat. No.: N697207 Formula: C₁₃H₁₂INO₂S Peso molecolare: 373.21 PubChem CID: 293628

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Proprietà del prodotto

• ALogP: 3.4

Nomi e identificatori

• Sorrisi canonici: CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)I
• IUPAC Name: N-(4-iodophenyl)-4-methylbenzenesulfonamide
• InChIKey: CLEZIWMPIJOFOG-UHFFFAOYSA-N
• INCHI: 1S/C13H12INO2S/c1-10-2-8-13(9-3-10)18(16,17)15-12-6-4-11(14)5-7-12/h2-9,15H,1H3
• Isomeri SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)I
• PubChem CID: 293628
• Peso molecolare: 373.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds
• Direct Parent: P-toluenesulfonamides
• Alternative Parents: Sulfanilides Benzenesulfonamides Benzenesulfonyl compounds Iodobenzenes Organosulfonamides Aryl iodides Aminosulfonyl compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-toluenesulfonamide - Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Organosulfonic acid amide - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Organosulfur compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 373.210 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 372.963 Da
• Monoisotopic Mass: 372.963 Da
• Topological Polar Surface Area: 54.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 350.000
• 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