3-amino-N-(1,1-dioxo-1lambda6-thiolan-3-yl)-4-methoxybenzamide - ≥98% , CAS No.1016741-18-6

CAS: 1016741-18-6 Cat. No.: A966058 Peso molecular: 284.33 Número EC: 959-534-6 PubChem CID: 20121591

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1)C(=O)NC2CCS(=O)(=O)C2)N
• IUPAC Name: 3-amino-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide
• InChIKey: ZOQVZECSCJTCAL-UHFFFAOYSA-N
• INCHI: 1S/C12H16N2O4S/c1-18-11-3-2-8(6-10(11)13)12(15)14-9-4-5-19(16,17)7-9/h2-3,6,9H,4-5,7,13H2,1H3,(H,14,15)
• PubChem CID: 20121591
• Peso molecular: 284.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzamides
• Alternative Parents: Methoxyanilines Benzamides Aminophenyl ethers Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Thiolanes Sulfones Secondary carboxylic acid amides Amino acids and derivatives Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzamide - Benzamide - Aminophenyl ether - Methoxyaniline - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - Thiolane - Sulfone - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Organooxygen compound - Organic nitrogen compound - Amine - Organic oxide - Primary amine - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the 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: 284.330 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 284.083 Da
• Monoisotopic Mass: 284.083 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 432.000
• 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