4,4-bis(propan-2-yl) 1-(4-methylbenzenesulfonyl)piperidine-4,4-dicarboxylate - ≥97% , CAS No.1523618-00-9

CAS: 1523618-00-9 Cat. No.: B174475 Peso molecular: 411.51 PubChem CID: 86811230

GRADE & PURITY ≥97%

Synonyms

Diisopropyl 1-tosylpiperidine-4,4-dicarboxylate | 4,4-bis(propan-2-yl)1-(4-methylbenzenesulfonyl)piperidine-4,4-dicarboxylate | 4,4-Piperidinedicarboxylic acid, 1-[(4-methylphenyl)sulfonyl]-, 4,4-bis(1-methylethyl) ester | 1523618-00-9 | 4,4-bis(propan-2-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Diisopropyl 1-tosylpiperidine-4, 4-dicarboxylate | 4, 4-bis(propan-2-yl)1-(4-methylbenzenesulfonyl)piperidine-4, 4-dicarboxylate | 4, 4-Piperidinedicarboxylic acid, 1-[(4-methylphenyl)sulfonyl]-, 4, 4-bis(1-methylethyl) ester | 1523618-00-9 | 4, 4-bis(propan-2-

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)(C(=O)OC(C)C)C(=O)OC(C)C
• IUPAC Name: dipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate
• InChIKey: TYMCHHVBICMWCW-UHFFFAOYSA-N
• INCHI: 1S/C20H29NO6S/c1-14(2)26-18(22)20(19(23)27-15(3)4)10-12-21(13-11-20)28(24,25)17-8-6-16(5)7-9-17/h6-9,14-15H,10-13H2,1-5H3
• Isómeros SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)(C(=O)OC(C)C)C(=O)OC(C)C
• PubChem CID: 86811230
• Peso molecular: 411.51

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 Piperidinecarboxylic acids Benzenesulfonyl compounds Organosulfonamides Dicarboxylic acids and derivatives Sulfonyls Carboxylic acid esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - Benzenesulfonamide - Piperidinecarboxylic acid - Benzenesulfonyl group - Dicarboxylic acid or derivatives - Piperidine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - 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: 411.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 411.172 Da
• Monoisotopic Mass: 411.172 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 627.000
• 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