Bicalutamide

C₁₈H₁₄F₄N₂O₄SCAS 90357-06-5430.37 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide Aryl halide Nitrile Sulfone

Properties

Molecular formula: C₁₈H₁₄F₄N₂O₄S
Molar mass: 430.37 g/mol
Exact mass: 430.0610 Da
Melting point: 190–195 °C (decomposes)
Water solubility: practically insoluble
logP: 3.53Crippen estimate
Polar surface area: 110.8 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 5

Hazards

Warning

H315 Causes skin irritation88.4% of notifiers
H319 Causes serious eye irritation88.4% of notifiers
H335 May cause respiratory irritation87.7% of notifiers
H351 Suspected of causing cancer10.1% of notifiers

Aggregated from 138 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

90357-06-5

SMILES

CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(O)=Nc1ccc(C#N)c(C(F)(F)F)c1

InChIKey

LKJPYSCBVHEWIU-UHFFFAOYSA-N

InChI

InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names

Propanamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methyl-
Propanamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methyl-, (±)-
N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide
ICI 176334
Casodex
(±)-4′-Cyano-α,α,α-trifluoro-3-[(p-fluorophenyl)sulfonyl]-2-methyl-m-lactotoluidide
Cosudex
ZD 176334
Casode

Work with Bicalutamide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(R)-Bicalutamide113299-40-4Defined stereoisomer

Similar compounds

N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methylpropanamide90356-78-869 % similar MK 2866841205-47-857 % similar (2S)-3-(4-Chloro-3-fluorophenoxy)-N-(4-cyano-3-(trifluoromethyl)phenyl)-2-hydroxy-2-methylpropanamide1010396-29-854 % similar N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxiranecarboxamide90357-51-053 % similar N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methylacrylamide90357-53-246 % similar 4-Fluoro-2-trifluoromethylbenzonitrile194853-86-642 % similar 4-Isothiocyanato-2-(trifluoromethyl)benzonitrile143782-23-438 % similar Ostarine(mk-2866)1202044-20-937 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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