5-Chloro-1-tosyl-1H-pyrrolo[2,3-b]pyridine - ≥95% , CAS No.1417422-02-6

CAS: 1417422-02-6 Cat. No.: C1305047 Molecular Weight: 306.8

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)N2C=CC3=CC(=CN=C32)Cl
• IUPAC Name: 5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
• InChIKey: XYGQPBKTGZVZQB-UHFFFAOYSA-N
• INCHI: 1S/C14H11ClN2O2S/c1-10-2-4-13(5-3-10)20(18,19)17-7-6-11-8-12(15)9-16-14(11)17/h2-9H,1H3
• Molecular Weight: 306.8

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 chlorides Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Tosyl compound - Benzenesulfonyl group - Pyrrolopyridine - Toluene - Aryl chloride - Aryl halide - Pyridine - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen 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: 306.800 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 306.023 Da
• Monoisotopic Mass: 306.023 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