Metabolomics Structure Database

 
MW REGNO: 43016
Common Name:Sufentanil
Systematic Name:N-[4-(methoxymethyl)-1-[2-(thiophen-2-yl)ethyl]piperidin-4-yl]-N-phenylpropanamide
RefMet Name:Sufentanil
Synonyms: [PubChem Synonyms]
Exact Mass:
386.2028 (neutral)    Calculate m/z:
Formula:C22H30N2O2S
InChIKey:GGCSSNBKKAUURC-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Anilides [C0000285]
ClassyFire direct parent:Anilides [C0000285]
Massbank MS spectra:View MS spectra
SMILES:CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2ccc[s]2)CC1
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:41693
CHEBI ID:9316
HMDB ID:HMDB0014846
KEGG ID:C08022
Chemspider ID:38043
EPA CompTox DB:DTXCID103604
Plant Metabolite Hub(Pmhub):MS000003394

Calculated physicochemical properties (?):

Heavy Atoms: 27  
Rings: 3  
Aromatic Rings: 2  
Rotatable Bonds: 8  
van der Waals Molecular volume: 372.53 Å3 molecule-1  
Toplogical Polar Sufrace Area: 32.78 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 4  
logP: 5.64  
Molar Refractivity: 115.00  
Fraction sp3 Carbons: 0.50  
sp3 Carbons: 11  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", 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, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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