N-(4-{[(4,6-dimethyl-2-pyrimidinyl)amino]sulfonyl}phenyl)-3,5-dimethoxybenzamide , CAS No.307509-39-3

CAS: 307509-39-3 Cat. No.: N1005053 Molecular Weight: 442.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC(=CC(=C3)OC)OC)C
• IUPAC Name: N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3,5-dimethoxybenzamide
• InChIKey: GRTICZMPTGOUIQ-UHFFFAOYSA-N
• INCHI: 1S/C21H22N4O5S/c1-13-9-14(2)23-21(22-13)25-31(27,28)19-7-5-16(6-8-19)24-20(26)15-10-17(29-3)12-18(11-15)30-4/h5-12H,1-4H3,(H,24,26)(H,22,23,25)
• Molecular Weight: 442.500

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 Dimethoxybenzenes Benzamides Benzenesulfonyl compounds Phenoxy compounds Anisoles Benzoyl derivatives Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Organosulfonamides Aminosulfonyl compounds Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Benzenesulfonamide - M-dimethoxybenzene - Dimethoxybenzene - Benzamide - Benzenesulfonyl group - Benzoic acid or derivatives - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Pyrimidine - Organosulfonic acid amide - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Ether - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - 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: 442.500 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 442.131 Da
• Monoisotopic Mass: 442.131 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 670.000
• 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