2-(2,5-Dimethoxybenzenesulfonamido)benzamide , CAS No.702651-24-9

CAS: 702651-24-9 Cat. No.: D983358 Peso molecular: 336.37 PubChem CID: 4166329

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=C(C=C1)OC)S(=O)(=O)NC2=CC=CC=C2C(=O)N
• IUPAC Name: 2-[(2,5-dimethoxyphenyl)sulfonylamino]benzamide
• InChIKey: KFZFTRGGBJAAMW-UHFFFAOYSA-N
• INCHI: 1S/C15H16N2O5S/c1-21-10-7-8-13(22-2)14(9-10)23(19,20)17-12-6-4-3-5-11(12)15(16)18/h3-9,17H,1-2H3,(H2,16,18)
• Isómeros SMILES: COC1=CC(=C(C=C1)OC)S(=O)(=O)NC2=CC=CC=C2C(=O)N
• PubChem CID: 4166329
• Peso molecular: 336.37

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Dimethoxybenzenes Benzenesulfonamides Benzenesulfonyl compounds Benzamides Phenoxy compounds Benzoyl derivatives Anisoles Alkyl aryl ethers Organosulfonamides Vinylogous amides Aminosulfonyl compounds Primary carboxylic acid amides Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Dimethoxybenzene - P-dimethoxybenzene - Benzenesulfonyl group - Benzoic acid or derivatives - Benzamide - Phenoxy compound - Benzoyl - Phenol ether - Anisole - Methoxybenzene - Alkyl aryl ether - Organosulfonic acid amide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Vinylogous amide - Aminosulfonyl compound - Sulfonyl - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Ether - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 336.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 336.078 Da
• Monoisotopic Mass: 336.078 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 504.000
• 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