4-methyl-N-(3-(morpholine-4-carbonyl)phenyl)benzenesulfonamide , CAS No.355153-95-6

CAS: 355153-95-6 Cat. No.: M973723 Molecular Weight: 360.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C(=O)N3CCOCC3
• IUPAC Name: 4-methyl-N-[3-(morpholine-4-carbonyl)phenyl]benzenesulfonamide
• InChIKey: NBBZQKSCNVTTDU-UHFFFAOYSA-N
• INCHI: 1S/C18H20N2O4S/c1-14-5-7-17(8-6-14)25(22,23)19-16-4-2-3-15(13-16)18(21)20-9-11-24-12-10-20/h2-8,13,19H,9-12H2,1H3
• Molecular Weight: 360.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds
• Direct Parent: P-toluenesulfonamides
• Alternative Parents: Benzenesulfonamides Sulfanilides Benzamides Benzenesulfonyl compounds Morpholine carboxylic acids and derivatives Benzoyl derivatives Organosulfonamides Aminosulfonyl compounds Tertiary carboxylic acid amides Dialkyl ethers Azacyclic compounds Oxacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: P-toluenesulfonamide - Benzenesulfonamide - Sulfanilide - Benzamide - Benzoic acid or derivatives - Benzenesulfonyl group - Morpholine-4-carboxylic acid or derivatives - Benzoyl - Organosulfonic acid amide - Oxazinane - Morpholine - Tertiary carboxylic acid amide - Sulfonyl - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Carboxamide group - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide group.
• 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: 360.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 360.114 Da
• Monoisotopic Mass: 360.114 Da
• Topological Polar Surface Area: 84.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 546.000
• 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