N-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenyl]acetamide - ≥97% , CAS No.333747-86-7

CAS: 333747-86-7 Cat. No.: N1047357 Molecular Weight: 334.35 PubChem CID: 2910276

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)OCO3
• IUPAC Name: N-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenyl]acetamide
• InChIKey: XISVLIQZABDNTH-UHFFFAOYSA-N
• INCHI: 1S/C15H14N2O5S/c1-10(18)16-11-2-5-13(6-3-11)23(19,20)17-12-4-7-14-15(8-12)22-9-21-14/h2-8,17H,9H2,1H3,(H,16,18)
• Isomeric SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)OCO3
• PubChem CID: 2910276
• Molecular Weight: 334.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzenesulfonamides Acetanilides N-acetylarylamines Benzodioxoles Benzenesulfonyl compounds Organosulfonamides Aminosulfonyl compounds Acetamides Secondary carboxylic acid amides Oxacyclic compounds Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acetanilide - Benzenesulfonamide - Sulfanilide - Benzodioxole - N-acetylarylamine - Benzenesulfonyl group - Anilide - N-arylamide - Organosulfonic acid amide - Acetamide - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Acetal - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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: 334.300 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 334.062 Da
• Monoisotopic Mass: 334.062 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 524.000
• 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