Antiarrhythmic agent-1 , CAS No.136081-07-7

CAS: 136081-07-7 Cat. No.: A939260 Molecular Weight: 465.600

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)NC1=CC2=C(C=C1)OC3(CCN(CC3)[C@@H]4CCC5=C(C4)C=CC(=C5)C#N)CC2=O
• IUPAC Name: N-[1'-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
• InChIKey: IQLSBKXSEGGVPO-OAQYLSRUSA-N
• INCHI: 1S/C25H27N3O4S/c1-33(30,31)27-20-5-7-24-22(14-20)23(29)15-25(32-24)8-10-28(11-9-25)21-6-4-18-12-17(16-26)2-3-19(18)13-21/h2-3,5,7,12,14,21,27H,4,6,8-11,13,15H2,1H3/t21-/m1/s1
• Molecular Weight: 465.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Tetralins Sulfanilides Aryl alkyl ketones Aralkylamines Alkyl aryl ethers Piperidines Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Trialkylamines Oxacyclic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Tetralin - Sulfanilide - Aryl alkyl ketone - Aryl ketone - Aralkylamine - Alkyl aryl ether - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid amide - Piperidine - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Ketone - Oxacycle - Azacycle - Nitrile - Carbonitrile - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
• 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: 465.600 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 465.172 Da
• Monoisotopic Mass: 465.172 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 898.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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