1-(benzenesulfonyl)-5-nitro-pyrrolo[2,3-b]pyridine - ≥97% , CAS No.937012-11-8

CAS: 937012-11-8 Cat. No.: N635221 Molecular Weight: 303.29 PubChem CID: 49758909

GRADE & PURITY ≥97%

Synonyms

937012-11-8 | 5-nitro-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine | 1H-PYRROLO[2,3-B]PYRIDINE, 5-NITRO-1-(PHENYLSULFONYL)- | 1-(benzenesulfonyl)-5-nitro-pyrrolo[2,3-b]pyridine | 1-(Phenylsulphonyl)-5-nitro-7-azaindole | 1-(benzenesulfonyl)-5-nitropyrrolo

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

937012-11-8 | 5-nitro-1-(phenylsulfonyl)-1H-pyrrolo[2, 3-b]pyridine | 1H-PYRROLO[2, 3-B]PYRIDINE, 5-NITRO-1-(PHENYLSULFONYL)- | 1-(benzenesulfonyl)-5-nitro-pyrrolo[2, 3-b]pyridine | 1-(Phenylsulphonyl)-5-nitro-7-azaindole | 1-(benzenesulfonyl)-5-nitropyrrolo

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)S(=O)(=O)N2C=CC3=CC(=CN=C32)[N+](=O)[O-]
• IUPAC Name: 1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridine
• InChIKey: WLSHPXXCDBYQNM-UHFFFAOYSA-N
• INCHI: 1S/C13H9N3O4S/c17-16(18)11-8-10-6-7-15(13(10)14-9-11)21(19,20)12-4-2-1-3-5-12/h1-9H
• Isomeric SMILES: C1=CC=C(C=C1)S(=O)(=O)N2C=CC3=CC(=CN=C32)[N+](=O)[O-]
• PubChem CID: 49758909
• Molecular Weight: 303.29

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: Benzenesulfonyl compounds Pyrrolopyridines Nitroaromatic compounds Substituted pyrroles Pyridines and derivatives Organosulfonic acids and derivatives Heteroaromatic compounds Sulfonyls Organic oxoazanium compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Pyrrolopyridine - Benzenesulfonyl group - Nitroaromatic compound - Pyridine - Substituted pyrrole - Pyrrole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Organoheterocyclic compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organosulfur compound - Organic salt - Hydrocarbon derivative - Organic cation - 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: 303.300 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 303.031 Da
• Monoisotopic Mass: 303.031 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 493.000
• 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