2-(4-Aminophenyl)-1lambda~6~,2-thiazinane-1,1-dione , CAS No.37441-49-9

CAS: 37441-49-9 Cat. No.: A1058779 PubChem CID: 16642506

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCS(=O)(=O)N(C1)C2=CC=C(C=C2)N
• IUPAC Name: 4-(1,1-dioxothiazinan-2-yl)aniline
• InChIKey: JQNMBOVVLNFRBE-UHFFFAOYSA-N
• INCHI: 1S/C10H14N2O2S/c11-9-3-5-10(6-4-9)12-7-1-2-8-15(12,13)14/h3-6H,1-2,7-8,11H2
• Isomeric SMILES: C1CCS(=O)(=O)N(C1)C2=CC=C(C=C2)N
• Alternate CAS: 37441-49-9
• PubChem CID: 16642506

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Delta sultams Aniline and substituted anilines Organosulfonamides Organic sulfonamides Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Sulfanilide - Delta-sultam - Aniline or substituted anilines - Organic sulfonic acid amide - Organosulfonic acid amide - 1,2-thiazinane - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary amine - Organonitrogen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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: 226.300 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 226.078 Da
• Monoisotopic Mass: 226.078 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 302.000
• 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