Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54348
Common Name:	N-acetylsulfamethoxazole
Systematic Name:	N-{4-[(5-methylisoxazol-3-yl)sulfamoyl]phenyl}acetamide
RefMet Name:	N-Acetylsulfamethoxazole
Synonyms:	4'-((5-Methyl-3-isoxazolyl)sulfamoyl)acetanilide; Acetylsulfamethoxazole; Gantanol (TN); N(4)-Acetylsulfisomezole; N(4)-Acetylsulfulfamethoxazole; N4-Acetylsulfamethoxazole; SMX-acetate; Sulfisomezole-N(4)-acetate; sulfamethoxazole acetate [PubChem Synonyms]
Exact Mass:	295.0627 (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:	C12H13N3O4S
InChIKey:	GXPIUNZCALHVBA-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzenesulfonamides [C0000031]
ClassyFire direct parent:	Benzenesulfonamides [C0000031]
Massbank MS spectra:	View MS spectra
SMILES:	Cc1cc(no1)NS(=O)(=O)c1ccc(cc1)NC(=O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	65280
CHEBI ID:	31169
HMDB ID:	HMDB0013854
Plant Metabolite Hub(Pmhub):	MS000000756

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	240.47 Å3 molecule-1
Toplogical Polar Sufrace Area:	101.30 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	2.82
Molar Refractivity:	72.84
Fraction sp3 Carbons:	0.17
sp3 Carbons:	2

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