Bicalutamide

Synonyms: bicalutamide, "Casodex", "Cosudex", "Calutide","Bicalutamide (CDX)", "Kalumid", "Bicalutamide(Casodex)", "N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide", "(+-)-4'-Cyano-alpha,alpha,alpha-trifluoro-3-((p-fluorophenyl)sulfonyl)-2-methyl-m-lactotoluidide", "bicalutamidum", "bicalutamida".

Source: Bicalutamide is used for the treatment of advanced prostate cancer.

Identifiers:

IUPAC Name: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide
CAS Number: 90357-06-5
PubChem ID: 2375
InChiKey: LKJPYSCBVHEWIU-UHFFFAOYSA-N
Canonical SMILES: CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O

Structural Properties:

Molecular Formula: C₁₈H₁₄F₄N₂O₄S
Molecular Weight: 430.4

Pharmacophore Features:

Number of bond donors: 2
Number of bond acceptors: 9
Number of atoms different from hydrogen: 29

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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