N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(2-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide structure

3D Mol Similar

N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(2-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide

: Iupac Name：N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide; CAS No.: 1159977-36-2; Molecular Weight：430.3733728; Modify Date.: 2024-04-28 11:39; Introduction: Bicalutamide impurity. Bicalutamide derivative. N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(2-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamideSupplier View more+

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1. Names and Identifiers

: 1.1 Name; N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(2-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide; 1.2 Synonyms; (2R)-N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(2-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide 2-Fluoro bicalutamide Bicalutamide EP Impurity B Bicalutamide EP Impurity B (2-Fluoro-4-Desfluoro Bicalutamide) Bicalutamide Impurity 4(EP Impurity B) Bicalutamide impurity C Bicalutamide-EP-Imp-B N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(2-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide Propanamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2-fluorophenyl)sulfonyl]-2-hydroxy-2-methyl- Propanamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2-fluorophenyl)sulfonyl]-2-hydroxy-2-methyl-, (2R)- UNII-R1DYX669ZK; View all

1.3 CAS No.: 1159977-36-2

1.4 CID: 42604834

1.5 EINECS(EC#): 680-871-7

1.6 Molecular Formula: C18H14F4N2O4S (isomer)

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

1.8 InChIkey: YIUWHKCCUUFPGY-UHFFFAOYSA-N

1.9 Canonical Smiles: CC(CS(=O)(=O)C1=CC=CC=C1F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O

1.10 Isomers Smiles: CC(CS(=O)(=O)C1=CC=CC=C1F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O

2. Properties

2.1 Density: 1.52±0.1 g/cm3 (20 oC 760 Torr),

2.1 Melting point: 160-164℃ (ethyl acetate hexane )

2.1 Boiling point: 656.3±55.0 °C at 760 mmHg (Predicted)

2.1 Refractive index: 1.578 (Predicted)

2.1 Flash Point: 350.7±31.5 °C (Predicted)

2.1 PSA: 119.13000

2.1 logP: 4.60988

2.1 Solubility: Insuluble (9.5E-4 g/L) (25 oC),

3. Use and Manufacturing

3.1 Usage: Bicalutamide impurity. Bicalutamide derivative. N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(2-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamideSupplier

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 2

Reproductive toxicity, Category 1B

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H351 Suspected of causing cancer H360 May damage fertility or the unborn child H410 Very toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P280 Wear protective gloves/protective clothing/eye protection/face protection. P273 Avoid release to the environment.
Response	P308+P313 IF exposed or concerned: Get medical advice/ attention. P391 Collect spillage.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Synthesis Route

1159977-36-2Total: 1 Synthesis Route

1166228-20-1

1159977-36-2 10 Suppliers

Literatures:
Bhise, Nandu Baban; Sathe, Dhananjay Govind; Radhakrishanan, Tarur; Deore, Raviraj Synthetic Communications, 2009 , vol. 39, # 9 p. 1516 - 1526
Yield: null

6. Precursor and Product

precursor:

1166228-20-1

7. Other Information

7.0 Uses: Bicalutamide impurity. Bicalutamide derivative.

8. Computational chemical data

Molecular Weight: 430.3733728g/mol
Molecular Formula: C₁₈H₁₄F₄N₂O₄S
Compound Is Canonicalized: True
XLogP3-AA: 2.3
Exact Mass: 430.06104075
Monoisotopic Mass: 430.06104075
Complexity: 758
Rotatable Bond Count: 5
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 9
Topological Polar Surface Area: 116
Heavy Atom Count: 29
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 1
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccB7OcBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwQQCAAADEyF2BiywYLAAgqYBiVSUHLiAAAhChAIiBlAZIgKoCLgkZGEIAhglAD4yA8QgIAOiAAAQAAQAAAQAACAACAAAAAAAAAAAA==

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N-(4-Cyano-3-(trifluoromethyl)phenyl)-3-((2-fluorophenyl)sulfonyl)-2-hydroxy-2-methylpropanamide

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N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(2-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide