N-(4-{[(2,6-dimethoxy-4-pyrimidinyl)amino]sulfonyl}phenyl)-2-(2,4-dimethylphenoxy)acetamide , CAS No.651295-38-4

CAS: 651295-38-4 Cat. No.: N956215 Molecular Weight: 472.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)OCC(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=CC(=NC(=N3)OC)OC)C
• IUPAC Name: N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-(2,4-dimethylphenoxy)acetamide
• InChIKey: XOPFAWGROPDLIV-UHFFFAOYSA-N
• INCHI: 1S/C22H24N4O6S/c1-14-5-10-18(15(2)11-14)32-13-20(27)23-16-6-8-17(9-7-16)33(28,29)26-19-12-21(30-3)25-22(24-19)31-4/h5-12H,13H2,1-4H3,(H,23,27)(H,24,25,26)
• Molecular Weight: 472.500

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: Anilides Benzenesulfonyl compounds m-Xylenes N-arylamides Phenol ethers Phenoxy compounds Alkyl aryl ethers Imidolactams Organosulfonamides Pyrimidines and pyrimidine derivatives Aminosulfonyl compounds Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Anilide - Benzenesulfonyl group - Phenol ether - N-arylamide - Xylene - M-xylene - Phenoxy compound - Alkyl aryl ether - Imidolactam - Pyrimidine - Organosulfonic acid amide - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Ether - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen 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: 472.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 472.142 Da
• Monoisotopic Mass: 472.142 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 725.000
• 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