N-[4-(aminosulfonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide , CAS No.300818-20-6

CAS: 300818-20-6 Cat. No.: N956281 Peso molecular: 334.300

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1C(OC2=CC=CC=C2O1)C(=O)NC3=CC=C(C=C3)S(=O)(=O)N
• IUPAC Name: N-(4-sulfamoylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• InChIKey: QBQKWLBAVBNPEH-UHFFFAOYSA-N
• INCHI: 1S/C15H14N2O5S/c16-23(19,20)11-7-5-10(6-8-11)17-15(18)14-9-21-12-3-1-2-4-13(12)22-14/h1-8,14H,9H2,(H,17,18)(H2,16,19,20)
• Peso molecular: 334.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzo-1,4-dioxanes Benzenesulfonyl compounds Anilides N-arylamides Alkyl aryl ethers Para dioxins Organosulfonamides Aminosulfonyl compounds Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Benzo-1,4-dioxane - Benzodioxane - Benzenesulfonyl group - Anilide - N-arylamide - Alkyl aryl ether - Para-dioxin - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Secondary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 334.300 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 334.062 Da
• Monoisotopic Mass: 334.062 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 524.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1