6-Methyl-1-(phenylsulfonyl)-1H-pyrrolo[2，3-b]pyridine - ≥95% , CAS No.896722-51-3

CAS: 896722-51-3 Cat. No.: M733180 Molecular Weight: 272.32 PubChem CID: 52951622

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=NC2=C(C=C1)C=CN2S(=O)(=O)C3=CC=CC=C3
• IUPAC Name: 1-(benzenesulfonyl)-6-methylpyrrolo[2,3-b]pyridine
• InChIKey: HDYOJYIOAJSSBF-UHFFFAOYSA-N
• INCHI: 1S/C14H12N2O2S/c1-11-7-8-12-9-10-16(14(12)15-11)19(17,18)13-5-3-2-4-6-13/h2-10H,1H3
• Isomeric SMILES: CC1=NC2=C(C=C1)C=CN2S(=O)(=O)C3=CC=CC=C3
• PubChem CID: 52951622
• Molecular Weight: 272.32

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: Pyrrolopyridines Benzenesulfonyl compounds Methylpyridines Substituted pyrroles Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Pyrrolopyridine - Benzenesulfonyl group - Methylpyridine - Pyridine - Substituted pyrrole - Pyrrole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organosulfur compound - Organic oxygen compound - Hydrocarbon derivative - 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: 272.320 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 272.062 Da
• Monoisotopic Mass: 272.062 Da
• Topological Polar Surface Area: 60.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 412.000
• 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