Torsemide

Synonyms: Torasemide, "Demadex", "Torasemida", "Torasemidum", "Luprac", "N-(Isopropylcarbamoyl)-4-(m-tolylamino)pyridine-3-sulfonamide", "1-Isopropyl-3-((4-m-toluidino-3-pyridyl)sulfonyl)urea", "Torsemide (Demadex)", "N-(((1-Methylethyl)amino)carbonyl)-4-((3-methylphenyl)amino)-3-pyridinesulfonamide".

Source: torsemide is a widely used loop diuretic drug.

Identifiers:

IUPAC Name: 1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea
CAS Number: 56211-40-6
PubChem ID: 41781
InChiKey: NGBFQHCMQULJNZ-UHFFFAOYSA-N
Canonical SMILES: CC1=CC(=CC=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)NC(C)C

Structural Properties:

Molecular Formula: C₁₆H₂₀N₄O₃S
Molecular Weight: 348.4

Pharmacophore Features:

Number of bond donors: 3
Number of bond acceptors: 5
Number of atoms different from hydrogen: 24

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3D structure (.sdf)
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Evidence Supporting This Chemical as an Emerging Contaminant

Hermes, N., Jewell, K., Wick, A., & Ternes, T. (2018). Quantification of more than 150 micropollutants including transformation products in aqueous samples by liquid chromatography-tandem mass spectrometry using scheduled multiple reaction monitoring. Journal of Chromatography A, 1531, 64?73.

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2D-structure

3D-structure