1-((5-Isopropyl-2-methoxy-4-methylphenyl)sulfonyl)-4-methylpiperidine , CAS No.398996-69-5

CAS: 398996-69-5 Cat. No.: I1245013 Peso molecular: 325.5

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1CCN(CC1)S(=O)(=O)C2=C(C=C(C(=C2)C(C)C)C)OC
• IUPAC Name: 1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-4-methylpiperidine
• InChIKey: GKVMJEJLRITXFV-UHFFFAOYSA-N
• INCHI: 1S/C17H27NO3S/c1-12(2)15-11-17(16(21-5)10-14(15)4)22(19,20)18-8-6-13(3)7-9-18/h10-13H,6-9H2,1-5H3
• Peso molecular: 325.5

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 Phenylpropanes Cumenes Benzenesulfonyl compounds Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Piperidines Organosulfonamides Sulfonyls Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - Benzenesulfonamide - Phenylpropane - Cumene - Benzenesulfonyl group - Phenol ether - Methoxybenzene - Phenoxy compound - Anisole - Alkyl aryl ether - Organosulfonic acid amide - Piperidine - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organoheterocyclic compound - Ether - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic oxygen 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: 325.500 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 325.171 Da
• Monoisotopic Mass: 325.171 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 449.000
• 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