R-348 - ≥98% , CAS No.916742-11-5

CAS: 916742-11-5 Cat. No.: R1013193 Molecular Weight: 483.500

GRADE & PURITY ≥98%

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCC(=O)NS(=O)(=O)C1=C(C=CC(=C1)NC2=NC=C(C(=N2)NC3=CC=C(C=C3)OCC#C)F)C
• IUPAC Name: N-[5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylpropanamide
• InChIKey: IGLNXKVGKIFNBQ-UHFFFAOYSA-N
• INCHI: 1S/C23H22FN5O4S/c1-4-12-33-18-10-8-16(9-11-18)26-22-19(24)14-25-23(28-22)27-17-7-6-15(3)20(13-17)34(31,32)29-21(30)5-2/h1,6-11,13-14H,5,12H2,2-3H3,(H,29,30)(H2,25,26,27,28)
• Molecular Weight: 483.500

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 Aniline and substituted anilines Phenoxy compounds Phenol ethers Alkyl aryl ethers Aminopyrimidines and derivatives Toluenes Halopyrimidines Aryl fluorides Imidolactams Heteroaromatic compounds Aminosulfonyl compounds Organosulfonic acids and derivatives Amino acids and derivatives Acetylides Secondary amines Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Alkyl aryl ether - Aminopyrimidine - Halopyrimidine - Toluene - Aryl fluoride - Aryl halide - Pyrimidine - Imidolactam - Heteroaromatic compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Amino acid or derivatives - Secondary amine - Azacycle - Organoheterocyclic compound - Acetylide - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organofluoride - Carbonyl group - Organonitrogen compound - Amine - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Organosulfur compound - Aromatic heteromonocyclic 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: 483.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 483.138 Da
• Monoisotopic Mass: 483.138 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 821.000
• 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