Vatinoxan , CAS No.114914-42-0

CAS: 114914-42-0 Cat. No.: V1341438 Formula: C₂₀H₂₆N₄O₄S Peso molecolare: 418.51 PubChem CID: 163952

Storage

Room temperature

Shipped In

Normal

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Tipo di azione

ANTAGONIST

Nomi e identificatori

• Sorrisi canonici: CS(=O)(=O)NCCN1C(=O)NCC12CCN3CCC4=C(C3C2)OC5=CC=CC=C45
• IUPAC Name: N-[2-[(2R,12bS)-2'-oxospiro[1,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine-2,5'-imidazolidine]-1'-yl]ethyl]methanesulfonamide
• InChIKey: GTBKISRCRQUFNL-OXJNMPFZSA-N
• INCHI: 1S/C20H26N4O4S/c1-29(26,27)22-8-11-24-19(25)21-13-20(24)7-10-23-9-6-15-14-4-2-3-5-17(14)28-18(15)16(23)12-20/h2-5,16,22H,6-13H2,1H3,(H,21,25)/t16-,20+/m0/s1
• Isomeri SMILES: CS(=O)(=O)NCCN1C(=O)NC[C@]12CCN3CCC4=C([C@@H]3C2)OC5=CC=CC=C45
• PubChem CID: 163952
• Peso molecolare: 418.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azaspirodecane derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azaspirodecane derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azaspirodecane derivatives
• Alternative Parents: Benzofurans Aralkylamines Piperidines Organosulfonamides Organic sulfonamides Imidazolidinones Benzenoids Heteroaromatic compounds Furans Aminosulfonyl compounds Ureas Trialkylamines Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Azaspirodecane - Benzofuran - Aralkylamine - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid amide - Piperidine - Imidazolidinone - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Imidazolidine - Furan - Urea - Tertiary aliphatic amine - Tertiary amine - Carbonic acid derivative - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least 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

Proprietà chimiche e fisiche

• Peso molecolare: 418.500 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 418.167 Da
• Monoisotopic Mass: 418.167 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 756.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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