2-(3,4-Dimethoxyphenyl)-3-((4-methyl-3-nitrophenyl)sulfonyl)thiazolidine , CAS No.337353-79-4

CAS: 337353-79-4 Cat. No.: D938319 Peso molecular: 424.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(C=C1)S(=O)(=O)N2CCSC2C3=CC(=C(C=C3)OC)OC)[N+](=O)[O-]
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-3-(4-methyl-3-nitrophenyl)sulfonyl-1,3-thiazolidine
• InChIKey: QDFUCZFFQHKYLZ-UHFFFAOYSA-N
• INCHI: 1S/C18H20N2O6S2/c1-12-4-6-14(11-15(12)20(21)22)28(23,24)19-8-9-27-18(19)13-5-7-16(25-2)17(10-13)26-3/h4-7,10-11,18H,8-9H2,1-3H3
• Peso molecular: 424.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides
            • Level7 N,N-disubstituted p-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds - P-toluenesulfonamides
• Direct Parent: N,N-disubstituted p-toluenesulfonamides
• Alternative Parents: Benzenesulfonamides Dimethoxybenzenes Benzenesulfonyl compounds Nitrobenzenes Nitrotoluenes Anisoles Phenoxy compounds Nitroaromatic compounds Alkyl aryl ethers Organosulfonamides Thiazolidines Sulfonyls Organic oxoazanium compounds Dialkylthioethers Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - Dimethoxybenzene - O-dimethoxybenzene - Benzenesulfonamide - Nitrotoluene - Nitrobenzene - Benzenesulfonyl group - Phenol ether - Methoxybenzene - Phenoxy compound - Nitroaromatic compound - Anisole - Alkyl aryl ether - Organosulfonic acid amide - Sulfonyl - Thiazolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organic nitro compound - C-nitro compound - Ether - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Dialkylthioether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Thioether - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n,n-disubstituted p-toluenesulfonamides. These are p-toluenesulfonamide derivatives in which the sulfonamide moiety is N,N-disubstituted.
• 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: 424.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 424.076 Da
• Monoisotopic Mass: 424.076 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 649.000
• 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