4-((4-(Mesitylsulfonyl)piperazin-1-yl)sulfonyl)morpholine , CAS No.825607-78-1

CAS: 825607-78-1 Cat. No.: M956717 Molecular Weight: 417.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C(=C1)C)S(=O)(=O)N2CCN(CC2)S(=O)(=O)N3CCOCC3)C
• IUPAC Name: 4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
• InChIKey: OTWZTMJKMRNTMA-UHFFFAOYSA-N
• INCHI: 1S/C17H27N3O5S2/c1-14-12-15(2)17(16(3)13-14)26(21,22)18-4-6-19(7-5-18)27(23,24)20-8-10-25-11-9-20/h12-13H,4-11H2,1-3H3
• Molecular Weight: 417.500

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: Piperazinesulfonamides Benzenesulfonyl compounds Sulfuric acid diamides Organosulfonamides Morpholines Sulfonyls Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Piperazine-1-sulfonamide - Benzenesulfonyl group - 1,4-diazinane - Morpholine - Sulfuric acid diamide - Oxazinane - Piperazine - Organosulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic sulfuric acid or derivatives - Oxacycle - Azacycle - Ether - Organoheterocyclic compound - Dialkyl ether - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic nitrogen 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: 417.500 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 417.139 Da
• Monoisotopic Mass: 417.139 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 690.000
• 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