1H-Pyrrolo[2,3-b]pyridine, 3-iodo-1-[(4-methylphenyl)sulfonyl]- - ≥95% , CAS No.664982-01-8

CAS: 664982-01-8 Cat. No.: H999103 PubChem CID: 59364194

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2N=CC=C3)I
• IUPAC Name: 3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
• InChIKey: WTFBZNXLMIQVKC-UHFFFAOYSA-N
• INCHI: 1S/C14H11IN2O2S/c1-10-4-6-11(7-5-10)20(18,19)17-9-13(15)12-3-2-8-16-14(12)17/h2-9H,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2N=CC=C3)I
• Alternate CAS: 664982-01-8
• PubChem CID: 59364194

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Tosyl compounds Pyrrolopyridines Benzenesulfonyl compounds Substituted pyrroles Pyridines and derivatives Aryl iodides Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Tosyl compound - Benzenesulfonyl group - Pyrrolopyridine - Toluene - Aryl halide - Aryl iodide - Pyridine - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organoiodide - Organic oxygen compound - Organopnictogen compound - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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: 398.220 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 397.959 Da
• Monoisotopic Mass: 397.959 Da
• Topological Polar Surface Area: 60.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 443.000
• 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