Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43527
Common Name:	Glycodiazine
Systematic Name:	N-[5-(2-methoxyethoxy)pyrimidin-2-yl]benzenesulfonamide
RefMet Name:	Glycodiazine
Synonyms:	[PubChem Synonyms]
Exact Mass:	309.0783 (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:	C13H15N3O4S
InChIKey:	QFWPJPIVLCBXFJ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Benzenesulfonamides
ClassyFire direct parent:	Benzenesulfonamides
SMILES:	COCCOc1cnc(nc1)NS(=O)(=O)c1ccccc1
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	9565
CHEBI ID:	146188
HMDB ID:	HMDB0015461
Chemspider ID:	9190
EPA CompTox DB:	DTXCID703108

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	6
van der Waals Molecular volume:	257.77 Å3 molecule-1
Toplogical Polar Sufrace Area:	90.41 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	6
logP:	2.95
Molar Refractivity:	77.68
Fraction sp3 Carbons:	0.23
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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.