2-Methyl-5-(morpholine-4-sulfonyl)aniline - ≥98% , CAS No.21447-56-3

CAS: 21447-56-3 Cat. No.: M1063467 Molecular Weight: 256.320 EC Number: 976-614-6

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)N
• IUPAC Name: 2-methyl-5-morpholin-4-ylsulfonylaniline
• InChIKey: OGFHXMSWYWAUDF-UHFFFAOYSA-N
• INCHI: 1S/C11H16N2O3S/c1-9-2-3-10(8-11(9)12)17(14,15)13-4-6-16-7-5-13/h2-3,8H,4-7,12H2,1H3
• Molecular Weight: 256.320

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides
            • Level7 N,N-disubstituted p-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds - P-toluenesulfonamides
• Direct Parent: N,N-disubstituted p-toluenesulfonamides
• Alternative Parents: Aminobenzenesulfonamides Benzenesulfonyl compounds Aniline and substituted anilines Aminotoluenes Primary aromatic amines Organosulfonamides Morpholines Sulfonyls Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - Aminobenzenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Aminotoluene - Aniline or substituted anilines - Morpholine - Oxazinane - Primary aromatic amine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Primary amine - Hydrocarbon derivative - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n,n-disubstituted p-toluenesulfonamides. These are p-toluenesulfonamide derivatives in which the sulfonamide moiety is N,N-disubstituted.
• 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: 256.320 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 256.088 Da
• Monoisotopic Mass: 256.088 Da
• Topological Polar Surface Area: 81.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 346.000
• 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