Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43576
Common Name:	Sulfamethazine
Systematic Name:	4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzene-1-sulfonamide
RefMet Name:	Sulfamethazine
Synonyms:	[PubChem Synonyms]
Exact Mass:	278.0837 (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:	C12H14N4O2S
InChIKey:	ASWVTGNCAZCNNR-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzenesulfonamides [C0000031]
ClassyFire direct parent:	Aminobenzenesulfonamides [C0001925]
Massbank MS spectra:	View MS spectra
SMILES:	Cc1cc(C)nc(n1)NS(=O)(=O)c1ccc(cc1)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5327
CHEBI ID:	102265
HMDB ID:	HMDB0015522
KEGG ID:	C19530
Chemspider ID:	5136
EPA CompTox DB:	DTXCID201290
Plant Metabolite Hub(Pmhub):	MS000000787

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	2
van der Waals Molecular volume:	233.89 Å3 molecule-1
Toplogical Polar Sufrace Area:	97.97 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	2.56
Molar Refractivity:	73.21
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