1-[4-({[(4-Methoxyphenyl)sulfonyl]oxy}imino)-2,2,6,6-tetramethylpiperidino]-1-ethanone , CAS No.478079-98-0

CAS: 478079-98-0 Cat. No.: M935041 Molecular Weight: 382.48 PubChem CID: 3747668

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)N1C(CC(=NOS(=O)(=O)C2=CC=C(C=C2)OC)CC1(C)C)(C)C
• IUPAC Name: [(1-acetyl-2,2,6,6-tetramethylpiperidin-4-ylidene)amino] 4-methoxybenzenesulfonate
• InChIKey: IPNFLCJROSPTML-UHFFFAOYSA-N
• INCHI: 1S/C18H26N2O5S/c1-13(21)20-17(2,3)11-14(12-18(20,4)5)19-25-26(22,23)16-9-7-15(24-6)8-10-16/h7-10H,11-12H2,1-6H3
• Isomeric SMILES: CC(=O)N1C(CC(=NOS(=O)(=O)C2=CC=C(C=C2)OC)CC1(C)C)(C)C
• PubChem CID: 3747668
• Molecular Weight: 382.48

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonic acids and derivatives
• Alternative Parents: N-acylpiperidines Benzenesulfonyl compounds Arylsulfonic acids and derivatives Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Tertiary carboxylic acid amides Sulfonyls Acetamides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - N-acyl-piperidine - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Piperidine - Acetamide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is 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: 382.500 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 382.156 Da
• Monoisotopic Mass: 382.156 Da
• Topological Polar Surface Area: 93.700 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 636.000
• 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