N-(4-{[(4,6-dimethyl-2-pyrimidinyl)amino]sulfonyl}phenyl)-4-ethoxybenzamide , CAS No.314247-83-1

CAS: 314247-83-1 Cat. No.: N1002044 Molecular Weight: 426.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC(=CC(=N3)C)C
• IUPAC Name: N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-ethoxybenzamide
• InChIKey: AARQWRFIMPKGQF-UHFFFAOYSA-N
• INCHI: 1S/C21H22N4O4S/c1-4-29-18-9-5-16(6-10-18)20(26)24-17-7-11-19(12-8-17)30(27,28)25-21-22-14(2)13-15(3)23-21/h5-13H,4H2,1-3H3,(H,24,26)(H,22,23,25)
• Molecular Weight: 426.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Benzenesulfonamides Benzamides Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Benzenesulfonamide - Benzamide - Benzoic acid or derivatives - Benzenesulfonyl group - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Pyrimidine - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Ether - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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: 426.500 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 426.136 Da
• Monoisotopic Mass: 426.136 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 642.000
• 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