N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}butanamide - ≥98% , CAS No.101428-40-4

CAS: 101428-40-4 Cat. No.: N989711 Molecular Weight: 348.400

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC(=CC(=N2)C)C
• IUPAC Name: N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
• InChIKey: HDWWZEPQCCFXAK-UHFFFAOYSA-N
• INCHI: 1S/C16H20N4O3S/c1-4-5-15(21)19-13-6-8-14(9-7-13)24(22,23)20-16-17-11(2)10-12(3)18-16/h6-10H,4-5H2,1-3H3,(H,19,21)(H,17,18,20)
• Molecular Weight: 348.400

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 Anilides N-arylamides Pyrimidines and pyrimidine derivatives Organosulfonamides Fatty amides Heteroaromatic compounds Aminosulfonyl compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Anilide - N-arylamide - Fatty amide - Pyrimidine - Organosulfonic acid amide - Fatty acyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Carbonyl group - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - 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: 348.400 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 348.126 Da
• Monoisotopic Mass: 348.126 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 502.000
• 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