6-chloro-4-(methylsulfonyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbohydrazide , CAS No.866134-85-2

CAS: 866134-85-2 Cat. No.: C1269945 Molecular Weight: 305.74 PubChem CID: 3843821

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)N1CC(OC2=C1C=C(C=C2)Cl)C(=O)NN
• IUPAC Name: 6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
• InChIKey: KLUJZJORWOHLBS-UHFFFAOYSA-N
• INCHI: 1S/C10H12ClN3O4S/c1-19(16,17)14-5-9(10(15)13-12)18-8-3-2-6(11)4-7(8)14/h2-4,9H,5,12H2,1H3,(H,13,15)
• Isomeric SMILES: CS(=O)(=O)N1CC(OC2=C1C=C(C=C2)Cl)C(=O)NN
• PubChem CID: 3843821
• Molecular Weight: 305.74

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 Aryl chlorides Organic sulfonamides Benzenoids Sulfonyls Carboxylic acid hydrazides Oxacyclic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzomorpholine - Benzoxazine - Alkyl aryl ether - Aryl chloride - Aryl halide - Oxazinane - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid hydrazide - Carboxylic acid derivative - Oxacycle - Ether - Azacycle - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur 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: 305.740 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 305.024 Da
• Monoisotopic Mass: 305.024 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 452.000
• 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