4-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzenesulfonamide , CAS No.37819-94-6

CAS: 37819-94-6 Cat. No.: M1001989 Molecular Weight: 310.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)NC2CC(NC(C2)(C)C)(C)C
• IUPAC Name: 4-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzenesulfonamide
• InChIKey: LNDPCWUBYCIBKW-UHFFFAOYSA-N
• INCHI: 1S/C16H26N2O2S/c1-12-6-8-14(9-7-12)21(19,20)17-13-10-15(2,3)18-16(4,5)11-13/h6-9,13,17-18H,10-11H2,1-5H3
• Molecular Weight: 310.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds
• Direct Parent: P-toluenesulfonamides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Piperidines Organosulfonamides Aminosulfonyl compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: P-toluenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Piperidine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Secondary aliphatic amine - Secondary amine - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Amine - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide 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: 310.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 310.171 Da
• Monoisotopic Mass: 310.171 Da
• Topological Polar Surface Area: 66.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 441.000
• 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