N-cyclopropyl-6-(ethylsulfonyl)-4-(methylsulfonyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide , CAS No.866134-44-3

CAS: 866134-44-3 Cat. No.: N965846 Molecular Weight: 388.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCS(=O)(=O)C1=CC2=C(C=C1)OC(CN2S(=O)(=O)C)C(=O)NC3CC3
• IUPAC Name: N-cyclopropyl-6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• InChIKey: FWYZCOZYHQZYKQ-UHFFFAOYSA-N
• INCHI: 1S/C15H20N2O6S2/c1-3-25(21,22)11-6-7-13-12(8-11)17(24(2,19)20)9-14(23-13)15(18)16-10-4-5-10/h6-8,10,14H,3-5,9H2,1-2H3,(H,16,18)
• Molecular Weight: 388.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Benzomorpholines Alkyl aryl ethers Organosulfonamides Organic sulfonamides Benzenoids Sulfones Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzomorpholine - Benzoxazine - Alkyl aryl ether - Oxazinane - Organic sulfonic acid amide - Organosulfonic acid amide - Benzenoid - Sulfone - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Secondary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Oxacycle - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).
• 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: 388.500 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 388.076 Da
• Monoisotopic Mass: 388.076 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 720.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1