Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46714
Common Name:	Sulfentrazone
Systematic Name:	N-{2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide
RefMet Name:	Sulfentrazone
Synonyms:	[PubChem Synonyms]
Exact Mass:	385.9819 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C11H10Cl2F2N4O3S
InChIKey:	OORLZFUTLGXMEF-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azoles [C0000436]
ClassyFire subclass:	Triazoles [C0000099]
ClassyFire direct parent:	Phenyl-1,2,4-triazoles [C0003314]
Massbank MS spectra:	View MS spectra
SMILES:	Cc1nn(c2cc(c(cc2Cl)Cl)NS(=O)(=O)C)c(=O)n1C(F)F
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	86369
CHEBI ID:	9339
HMDB ID:	HMDB0034852
KEGG ID:	C11125
Chemspider ID:	77887
EPA CompTox DB:	DTXCID4012645
Plant Metabolite Hub(Pmhub):	MS000001636

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	270.58 Å3 molecule-1
Toplogical Polar Sufrace Area:	85.99 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	6
logP:	4.40
Molar Refractivity:	82.45
Fraction sp3 Carbons:	0.27
sp3 Carbons:	3

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