N-[4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-yl]benzamide , CAS No.328021-36-9

CAS: 328021-36-9 Cat. No.: N955532 Peso molecular: 334.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1C(C(CS1(=O)=O)NC(=O)C2=CC=CC=C2)NCC3=CC=CO3
• IUPAC Name: N-[4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-yl]benzamide
• InChIKey: ILGDJVNLXLNWSP-UHFFFAOYSA-N
• INCHI: 1S/C16H18N2O4S/c19-16(12-5-2-1-3-6-12)18-15-11-23(20,21)10-14(15)17-9-13-7-4-8-22-13/h1-8,14-15,17H,9-11H2,(H,18,19)
• Peso molecular: 334.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Benzoyl derivatives Aralkylamines Thiolanes Sulfones Heteroaromatic compounds Furans Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Dialkylamines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Benzoyl - Aralkylamine - Furan - Sulfone - Thiolane - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Secondary amine - Secondary aliphatic amine - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached 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

Propiedades químicas y físicas

• Peso molecular: 334.400 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 334.099 Da
• Monoisotopic Mass: 334.099 Da
• Topological Polar Surface Area: 96.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 511.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1