N-[4-(morpholin-4-yl)phenyl]benzenesulfonamide , CAS No.300816-17-5

CAS: 300816-17-5 Cat. No.: N999824 Molecular Weight: 318.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=CC=C(C=C2)NS(=O)(=O)C3=CC=CC=C3
• IUPAC Name: N-(4-morpholin-4-ylphenyl)benzenesulfonamide
• InChIKey: OORAWSPNPRDOLJ-UHFFFAOYSA-N
• INCHI: 1S/C16H18N2O3S/c19-22(20,16-4-2-1-3-5-16)17-14-6-8-15(9-7-14)18-10-12-21-13-11-18/h1-9,17H,10-13H2
• Molecular Weight: 318.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Sulfanilides Benzenesulfonamides Benzenesulfonyl compounds Dialkylarylamines Aniline and substituted anilines Organosulfonamides Aminosulfonyl compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Tertiary amine - Dialkyl ether - Ether - Oxacycle - Azacycle - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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: 318.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 318.104 Da
• Monoisotopic Mass: 318.104 Da
• Topological Polar Surface Area: 67.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 429.000
• 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