tert-Butyl 6-tosyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate - ≥97% , CAS No.852554-13-3

CAS: 852554-13-3 Cat. No.: T964780 Peso molecular: 338.4 PubChem CID: 101398092

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)N2C3C2CN(C3)C(=O)OC(C)(C)C
• IUPAC Name: tert-butyl 6-(4-methylphenyl)sulfonyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
• InChIKey: KJCKSELTFQRCSN-UHFFFAOYSA-N
• INCHI: 1S/C16H22N2O4S/c1-11-5-7-12(8-6-11)23(20,21)18-13-9-17(10-14(13)18)15(19)22-16(2,3)4/h5-8,13-14H,9-10H2,1-4H3
• Isómeros SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C3C2CN(C3)C(=O)OC(C)(C)C
• PubChem CID: 101398092
• Peso molecular: 338.4

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 Piperazine carboxylic acids Benzenesulfonyl compounds Pyrrolidine carboxylic acids Organosulfonamides Sulfonyls Carbamate esters Aziridines Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - Benzenesulfonamide - Piperazine-1-carboxylic acid - Benzenesulfonyl group - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Carbamic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrrolidine - Aziridine - Azacycle - Organoheterocyclic compound - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic 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: 338.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 338.13 Da
• Monoisotopic Mass: 338.13 Da
• Topological Polar Surface Area: 75.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 558.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1