2-[(3-iodo-2H-indazol-6-yl)sulfanyl]-N-methylbenzamide - ≥95% , CAS No.885126-34-1

CAS: 885126-34-1 Cat. No.: N726182 Molecular Weight: 409.25 PubChem CID: 11668673

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CNC(=O)C1=CC=CC=C1SC2=CC3=NNC(=C3C=C2)I
• IUPAC Name: 2-[(3-iodo-2H-indazol-6-yl)sulfanyl]-N-methylbenzamide
• InChIKey: VHZLHFNNNDGPLF-UHFFFAOYSA-N
• INCHI: 1S/C15H12IN3OS/c1-17-15(20)11-4-2-3-5-13(11)21-9-6-7-10-12(8-9)18-19-14(10)16/h2-8H,1H3,(H,17,20)(H,18,19)
• Isomeric SMILES: CNC(=O)C1=CC=CC=C1SC2=CC3=NNC(=C3C=C2)I
• PubChem CID: 11668673
• Molecular Weight: 409.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: O-sulfanylbenzoic acids and derivatives Benzamides Indazoles Thiophenol ethers Benzoyl derivatives Vinylogous thioesters Aryl iodides Pyrazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Sulfenyl compounds Organic oxides Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives Organoiodides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diarylthioether - O-sulfanylbenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzopyrazole - Indazole - Benzoyl - Thiophenol ether - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Benzenoid - Vinylogous thioester - Pyrazole - Azole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Sulfenyl compound - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organoiodide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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: 409.200 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 408.975 Da
• Monoisotopic Mass: 408.975 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 384.000
• 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