1-(3,4-Dimethoxy-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester , CAS No.531538-07-5

CAS: 531538-07-5 Cat. No.: D980909 Molecular Weight: 357.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)OC)OC
• IUPAC Name: ethyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate
• InChIKey: PRGQSRARIWZGKW-UHFFFAOYSA-N
• INCHI: 1S/C16H23NO6S/c1-4-23-16(18)12-7-9-17(10-8-12)24(19,20)13-5-6-14(21-2)15(11-13)22-3/h5-6,11-12H,4,7-10H2,1-3H3
• Molecular Weight: 357.400

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: Dimethoxybenzenes Piperidinecarboxylic acids Benzenesulfonyl compounds Phenoxy compounds Anisoles Alkyl aryl ethers Organosulfonamides Sulfonyls Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - O-dimethoxybenzene - Dimethoxybenzene - Benzenesulfonyl group - Piperidinecarboxylic acid - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Piperidine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen 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: 357.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 357.125 Da
• Monoisotopic Mass: 357.125 Da
• Topological Polar Surface Area: 90.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 509.000
• 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