N-(2-methoxy-5-sulfamoylphenyl)acetamide - ≥95% , CAS No.85605-29-4

CAS: 85605-29-4 Cat. No.: N1041386 Molecular Weight: 244.270 EC Number: 998-910-4

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=C(C=CC(=C1)S(=O)(=O)N)OC
• IUPAC Name: N-(2-methoxy-5-sulfamoylphenyl)acetamide
• InChIKey: CIPIFLDLSCTFIC-UHFFFAOYSA-N
• INCHI: 1S/C9H12N2O4S/c1-6(12)11-8-5-7(16(10,13)14)3-4-9(8)15-2/h3-5H,1-2H3,(H,11,12)(H2,10,13,14)
• Molecular Weight: 244.270

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: Acetanilides Benzenesulfonyl compounds Methoxyanilines N-acetylarylamines Anisoles Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Organosulfonamides Acetamides Aminosulfonyl compounds Secondary carboxylic acid amides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Acetanilide - Anilide - Methoxyaniline - Benzenesulfonyl group - N-acetylarylamine - Methoxybenzene - Phenol ether - N-arylamide - Anisole - Phenoxy compound - Alkyl aryl ether - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Acetamide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organooxygen compound - Organosulfur compound - Aromatic homomonocyclic 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: 244.270 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 244.052 Da
• Monoisotopic Mass: 244.052 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 349.000
• 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