N-(4-Morpholin-4-yl-phenyl)-2-nitrobenzenesulfonamide , CAS No.300375-26-2

CAS: 300375-26-2 Cat. No.: N967400 Molecular Weight: 363.400 EC Number: 158-477-7

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=CC=C(C=C2)NS(=O)(=O)C3=CC=CC=C3[N+](=O)[O-]
• IUPAC Name: N-(4-morpholin-4-ylphenyl)-2-nitrobenzenesulfonamide
• InChIKey: KSKAPXZQBIVNAS-UHFFFAOYSA-N
• INCHI: 1S/C16H17N3O5S/c20-19(21)15-3-1-2-4-16(15)25(22,23)17-13-5-7-14(8-6-13)18-9-11-24-12-10-18/h1-8,17H,9-12H2
• Molecular Weight: 363.400

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 Nitrobenzenes Aniline and substituted anilines Nitroaromatic compounds Dialkylarylamines Organosulfonamides Aminosulfonyl compounds Organic oxoazanium compounds Dialkyl ethers Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Oxacyclic compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Benzenesulfonamide - Sulfanilide - Nitrobenzene - Benzenesulfonyl group - Nitroaromatic compound - 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 - Sulfonyl - Aminosulfonyl compound - C-nitro compound - Organic nitro compound - Tertiary amine - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Oxacycle - Dialkyl ether - Ether - Organic oxoazanium - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Organopnictogen compound - Amine - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen 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: 363.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 363.089 Da
• Monoisotopic Mass: 363.089 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 545.000
• 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