1,4-Dioxa-8-azaspiro[4.5]dec-8-yl[1-(phenylsulfonyl)-4-piperidinyl]methanone , CAS No.478041-47-3

CAS: 478041-47-3 Cat. No.: D974230 Peso molecular: 394.49 PubChem CID: 4528444

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCC1C(=O)N2CCC3(CC2)OCCO3)S(=O)(=O)C4=CC=CC=C4
• IUPAC Name: [1-(benzenesulfonyl)piperidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
• InChIKey: XHFVEIRYEWJAQF-UHFFFAOYSA-N
• INCHI: 1S/C19H26N2O5S/c22-18(20-12-8-19(9-13-20)25-14-15-26-19)16-6-10-21(11-7-16)27(23,24)17-4-2-1-3-5-17/h1-5,16H,6-15H2
• Isómeros SMILES: C1CN(CCC1C(=O)N2CCC3(CC2)OCCO3)S(=O)(=O)C4=CC=CC=C4
• PubChem CID: 4528444
• Peso molecular: 394.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azaspirodecane derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azaspirodecane derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azaspirodecane derivatives
• Alternative Parents: Benzenesulfonamides Piperidinecarboxamides N-acylpiperidines Benzenesulfonyl compounds Ketals Organosulfonamides Tertiary carboxylic acid amides Sulfonyls 1,3-dioxolanes Oxacyclic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Azaspirodecane - Benzenesulfonamide - Benzenesulfonyl group - N-acyl-piperidine - Piperidinecarboxamide - Ketal - Monocyclic benzene moiety - Piperidine - Benzenoid - Organosulfonic acid amide - Meta-dioxolane - Tertiary carboxylic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Oxacycle - Carboxylic acid derivative - Acetal - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.
• 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: 394.500 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 394.156 Da
• Monoisotopic Mass: 394.156 Da
• Topological Polar Surface Area: 84.500 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 617.000
• 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