N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}-2-(4-methoxyphenoxy)acetamide , CAS No.438031-68-6

CAS: 438031-68-6 Cat. No.: N988182 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)COC3=CC=C(C=C3)OC)C
• IUPAC Name: N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(4-methoxyphenoxy)acetamide
• InChIKey: IIUZIRKLZCMNNM-UHFFFAOYSA-N
• INCHI: 1S/C21H22N4O5S/c1-14-12-15(2)23-21(22-14)25-31(27,28)19-10-4-16(5-11-19)24-20(26)13-30-18-8-6-17(29-3)7-9-18/h4-12H,13H2,1-3H3,(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 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 Phenoxy compounds N-arylamides Methoxybenzenes Anisoles Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Organosulfonamides Aminosulfonyl compounds Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Anilide - Phenoxy compound - Anisole - Phenol ether - N-arylamide - Methoxybenzene - Alkyl aryl ether - Pyrimidine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Aminosulfonyl compound - Secondary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Carbonyl group - 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: 442.500 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• 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: 660.000
• 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