Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54978
Common Name:	Toluene-4-sulfonamide
Systematic Name:	4-methylbenzenesulfonamide
RefMet Name:	Toluene-4-sulfonamide
Synonyms:	4-Toluenesulfonamide; Tosylamide; p-Toluenesulfonamide; p-Tolylsulfonamide; p-Tosylamide [PubChem Synonyms]
Exact Mass:	171.0354 (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:	C7H9NO2S
InChIKey:	LMYRWZFENFIFIT-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Toluenes
ClassyFire direct parent:	P-toluenesulfonamides
Massbank MS spectra:	View MS spectra
SMILES:	Cc1ccc(cc1)S(=O)(=O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6269
CHEBI ID:	34435
HMDB ID:	HMDB0246504
KEGG ID:	C14412
EPA CompTox DB:	DTXCID109105
Plant Metabolite Hub(Pmhub):	MS000002078

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.