2,5-dimethoxy-N-(2-phenylethyl)benzenesulfonamide , CAS No.457960-86-0

CAS: 457960-86-0 Cat. No.: D933363 Fórmula: C₁₆H₁₉NO₄S Peso molecular: 321.400

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

• Sorrisos canónicos: COC1=CC(=C(C=C1)OC)S(=O)(=O)NCCC2=CC=CC=C2
• IUPAC Name: 2,5-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
• InChIKey: IDHGEDWYGTZKJZ-UHFFFAOYSA-N
• INCHI: 1S/C16H19NO4S/c1-20-14-8-9-15(21-2)16(12-14)22(18,19)17-11-10-13-6-4-3-5-7-13/h3-9,12,17H,10-11H2,1-2H3
• Peso molecular: 321.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Dimethoxybenzenes Benzenesulfonyl compounds Phenoxy compounds Anisoles Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - P-dimethoxybenzene - Dimethoxybenzene - Benzenesulfonyl group - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Ether - Organic nitrogen compound - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 321.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 321.103 Da
• Monoisotopic Mass: 321.103 Da
• Topological Polar Surface Area: 73.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 414.000
• 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