1-Tosyl-1H-pyrrolo[2，3-b]pyridine - ≥97% , CAS No.348640-02-8

CAS: 348640-02-8 Cat. No.: T699483 Molecular Weight: 272.33 PubChem CID: 1479966

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C2N=CC=C3
• IUPAC Name: 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
• InChIKey: NSNZZTVUYQKEMX-UHFFFAOYSA-N
• INCHI: 1S/C14H12N2O2S/c1-11-4-6-13(7-5-11)19(17,18)16-10-8-12-3-2-9-15-14(12)16/h2-10H,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C2N=CC=C3
• PubChem CID: 1479966
• Molecular Weight: 272.33

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 Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Tosyl compound - Pyrrolopyridine - Benzenesulfonyl group - Toluene - 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 - Hydrocarbon derivative - Organic oxygen 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

Associated Targets(Human)

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HepG2 (196354 Activities)

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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)

Discover Target: L3MBTL1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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Mechanisms of Action

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: 410.000
• 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