N-[4-[(2,6-dimethoxy-4-pyrimidinyl)sulfamoyl]phenyl]butanamide - ≥98% , CAS No.328027-03-8

CAS: 328027-03-8 Cat. No.: N1014203 Molecular Weight: 380.400

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=CC(=NC(=N2)OC)OC
• IUPAC Name: N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]butanamide
• InChIKey: ZPBKBNZIECGLRQ-UHFFFAOYSA-N
• INCHI: 1S/C16H20N4O5S/c1-4-5-14(21)17-11-6-8-12(9-7-11)26(22,23)20-13-10-15(24-2)19-16(18-13)25-3/h6-10H,4-5H2,1-3H3,(H,17,21)(H,18,19,20)
• Molecular Weight: 380.400

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: Anilides Benzenesulfonyl compounds N-arylamides Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Organosulfonamides Imidolactams Fatty amides 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 - Anilide - Benzenesulfonyl group - N-arylamide - Alkyl aryl ether - Fatty amide - Pyrimidine - Organosulfonic acid amide - Imidolactam - Fatty acyl - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - 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: 380.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 380.115 Da
• Monoisotopic Mass: 380.115 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 545.000
• 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