4-Bromo-N-(2，5-dimethoxyphenyl)benzenesulfonamide - ≥95% , CAS No.349398-73-8

CAS: 349398-73-8 Cat. No.: B693119 Peso molecular: 372.24 PubChem CID: 1019209

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=C(C=C1)OC)NS(=O)(=O)C2=CC=C(C=C2)Br
• IUPAC Name: 4-bromo-N-(2,5-dimethoxyphenyl)benzenesulfonamide
• InChIKey: ZEBDFKTXFLEVPP-UHFFFAOYSA-N
• INCHI: 1S/C14H14BrNO4S/c1-19-11-5-8-14(20-2)13(9-11)16-21(17,18)12-6-3-10(15)4-7-12/h3-9,16H,1-2H3
• Isómeros SMILES: COC1=CC(=C(C=C1)OC)NS(=O)(=O)C2=CC=C(C=C2)Br
• PubChem CID: 1019209
• Peso molecular: 372.24

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: Benzenesulfonamides Dimethoxybenzenes Methoxyanilines Benzenesulfonyl compounds Phenoxy compounds Anisoles Alkyl aryl ethers Bromobenzenes Organosulfonamides Aryl bromides Aminosulfonyl compounds Hydrocarbon derivatives Organic oxides Organobromides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - P-dimethoxybenzene - Dimethoxybenzene - Benzenesulfonyl group - Methoxyaniline - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Bromobenzene - Halobenzene - Organosulfonic acid amide - Aryl bromide - Aryl halide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Ether - Hydrocarbon derivative - Organobromide - Organohalogen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Organopnictogen 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: 372.240 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 370.983 Da
• Monoisotopic Mass: 370.983 Da
• Topological Polar Surface Area: 73.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 417.000
• 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