4-methoxy-2,5-dimethyl-N-(2-thienylmethyl)benzenesulfonamide , CAS No.794548-58-6

CAS: 794548-58-6 Cat. No.: M945661 Peso molecular: 311.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(C=C1S(=O)(=O)NCC2=CC=CS2)C)OC
• IUPAC Name: 4-methoxy-2,5-dimethyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
• InChIKey: YCOUOYHRCJNLTA-UHFFFAOYSA-N
• INCHI: 1S/C14H17NO3S2/c1-10-8-14(11(2)7-13(10)18-3)20(16,17)15-9-12-5-4-6-19-12/h4-8,15H,9H2,1-3H3
• Peso molecular: 311.400

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: Benzenesulfonyl compounds p-Xylenes Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Organosulfonamides Thiophenes Heteroaromatic compounds Aminosulfonyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Anisole - Phenol ether - P-xylene - Xylene - Methoxybenzene - Alkyl aryl ether - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Thiophene - Aminosulfonyl compound - Heteroaromatic compound - Ether - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organosulfur compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Aromatic heteromonocyclic 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: 311.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 311.065 Da
• Monoisotopic Mass: 311.065 Da
• Topological Polar Surface Area: 92.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 407.000
• 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