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945419-64-7 molecular structure
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N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzenesulfinyl)-2-hydroxy-2-methylpropanamide

ChemBase ID: 162042
Molecular Formular: C18H14F4N2O3S
Molecular Mass: 414.3739728
Monoisotopic Mass: 414.0661262
SMILES and InChIs

SMILES:
c1c(c(ccc1NC(=O)C(CS(=O)c1ccc(cc1)F)(O)C)C#N)C(F)(F)F
Canonical SMILES:
N#Cc1ccc(cc1C(F)(F)F)NC(=O)C(CS(=O)c1ccc(cc1)F)(O)C
InChI:
InChI=1S/C18H14F4N2O3S/c1-17(26,10-28(27)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)
InChIKey:
MHWPKBKCPXTKJS-UHFFFAOYSA-N

Cite this record

CBID:162042 http://www.chembase.cn/molecule-162042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzenesulfinyl)-2-hydroxy-2-methylpropanamide
IUPAC Traditional name
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzenesulfinyl)-2-hydroxy-2-methylpropanamide
Synonyms
N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfinyl]-2-hydroxy-2-methylpropanamide
Bicalutamide Sulfoxide
CAS Number
945419-64-7
PubChem SID
162256177
PubChem CID
42604713

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B382045 external link Add to cart
PubChem 42604713 external link
Data Source Data ID Price
TRC
B382045 external link Add to cart Please log in.
Data Source Data ID
PubChem 42604713 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.114894  H Acceptors
H Donor LogD (pH = 5.5) 2.6024015 
LogD (pH = 7.4) 2.6023934  Log P 2.6024017 
Molar Refractivity 97.5267 cm3 Polarizability 35.498417 Å3
Polar Surface Area 90.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B382045 external link
An impurity of Bicalutamide (B382000); USP Related Compound A.

REFERENCES

REFERENCES

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  • • Tucker, H., et al.: J. Med. Chem., 31, 885 (1988)
  • • Cockshott, I., et al.: Br. J. Clin. Pharmacol., 36, 339 (1988)
  • • McKillop, D., et al.: Xenobiotica, 23, 1241 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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