N-(2-((1-(benzo[d][1,3]dioxol-5-yl)-3-(furan-2-yl)-3-oxopropyl)thio)phenyl)acetamide , CAS No.385786-11-8

CAS: 385786-11-8 Cat. No.: N929062 Molecular Weight: 409.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=CC=C1SC(CC(=O)C2=CC=CO2)C3=CC4=C(C=C3)OCO4
• IUPAC Name: N-[2-[1-(1,3-benzodioxol-5-yl)-3-(furan-2-yl)-3-oxopropyl]sulfanylphenyl]acetamide
• InChIKey: YNUMZAUJPFCUSI-UHFFFAOYSA-N
• INCHI: 1S/C22H19NO5S/c1-14(24)23-16-5-2-3-7-21(16)29-22(12-17(25)18-6-4-10-26-18)15-8-9-19-20(11-15)28-13-27-19/h2-11,22H,12-13H2,1H3,(H,23,24)
• Molecular Weight: 409.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetanilides
• Alternative Parents: Benzodioxoles N-acetylarylamines Thiophenol ethers Aryl alkyl ketones Alkylarylthioethers Acetamides Furans Heteroaromatic compounds Secondary carboxylic acid amides Acetals Sulfenyl compounds Oxacyclic compounds Aldehydes Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acetanilide - Benzodioxole - N-acetylarylamine - Aryl thioether - Thiophenol ether - N-arylamide - Aryl ketone - Aryl alkyl ketone - Alkylarylthioether - Furan - Heteroaromatic compound - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Ketone - Organoheterocyclic compound - Oxacycle - Sulfenyl compound - Carboxylic acid derivative - Thioether - Acetal - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aldehyde - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
• 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: 409.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 409.098 Da
• Monoisotopic Mass: 409.098 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 588.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1