1-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpiperidine-4-carboxylic acid , CAS No.793727-36-3

CAS: 793727-36-3 Cat. No.: D949136 Molecular Weight: 403.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCC1(C2=CC=CC=C2)C(=O)O)S(=O)(=O)C3=CC4=C(C=C3)OCCO4
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpiperidine-4-carboxylic acid
• InChIKey: VSZVTXAZZQHOPY-UHFFFAOYSA-N
• INCHI: 1S/C20H21NO6S/c22-19(23)20(15-4-2-1-3-5-15)8-10-21(11-9-20)28(24,25)16-6-7-17-18(14-16)27-13-12-26-17/h1-7,14H,8-13H2,(H,22,23)
• Molecular Weight: 403.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Benzo-1,4-dioxanes Piperidinecarboxylic acids Alkyl aryl ethers Para dioxins Organosulfonamides Benzene and substituted derivatives Sulfonyls Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - Benzo-1,4-dioxane - Benzodioxane - Piperidinecarboxylic acid - Alkyl aryl ether - Monocyclic benzene moiety - Para-dioxin - Benzenoid - Organosulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• 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

Chemical and Physical Properties

• Molecular Weight: 403.500 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 403.109 Da
• Monoisotopic Mass: 403.109 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 661.000
• 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