1-((4-Methoxy-2,3-dimethylphenyl)sulfonyl)piperidine-4-carboxamide , CAS No.691380-75-3

CAS: 691380-75-3 Cat. No.: M967817 Molecular Weight: 326.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1C)S(=O)(=O)N2CCC(CC2)C(=O)N)OC
• IUPAC Name: 1-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperidine-4-carboxamide
• InChIKey: IUKKYEKJQSWKHY-UHFFFAOYSA-N
• INCHI: 1S/C15H22N2O4S/c1-10-11(2)14(5-4-13(10)21-3)22(19,20)17-8-6-12(7-9-17)15(16)18/h4-5,12H,6-9H2,1-3H3,(H2,16,18)
• Molecular Weight: 326.400

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: Piperidinecarboxamides Benzenesulfonyl compounds o-Xylenes Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Organosulfonamides Sulfonyls Primary carboxylic acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Piperidinecarboxamide - Phenoxy compound - Anisole - O-xylene - Xylene - Phenol ether - Methoxybenzene - Alkyl aryl ether - Organosulfonic acid amide - Piperidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Ether - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Organosulfur compound - Hydrocarbon derivative - Organopnictogen 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: 326.400 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 326.13 Da
• Monoisotopic Mass: 326.13 Da
• Topological Polar Surface Area: 98.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 494.000
• 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