2-Ethyl-1-[(4-isothiocyanatophenyl)sulfonyl]piperidine , CAS No.956576-78-6

CAS: 956576-78-6 Cat. No.: E975324 PubChem CID: 25219008

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC1CCCCN1S(=O)(=O)C2=CC=C(C=C2)N=C=S
• IUPAC Name: 2-ethyl-1-(4-isothiocyanatophenyl)sulfonylpiperidine
• InChIKey: BBEKMHRPEGEBBA-UHFFFAOYSA-N
• INCHI: 1S/C14H18N2O2S2/c1-2-13-5-3-4-10-16(13)20(17,18)14-8-6-12(7-9-14)15-11-19/h6-9,13H,2-5,10H2,1H3
• Isomeric SMILES: CCC1CCCCN1S(=O)(=O)C2=CC=C(C=C2)N=C=S
• Alternate CAS: 956576-78-6
• PubChem CID: 25219008

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Piperidines Organosulfonamides Sulfonyls Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Piperidine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Isothiocyanate - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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: 310.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 310.081 Da
• Monoisotopic Mass: 310.081 Da
• Topological Polar Surface Area: 90.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 458.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1