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Molecule
Bicalutamide
CAS: 90357-06-5 · C18H14F4N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 90357-06-5
- Molecular Formula
- C18H14F4N2O4S
- Molecular Mass
- 430.38 g/mol
Identifiers
CAS Registry Number
90357-06-5
SMILES
CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(O)=Nc1ccc(C#N)c(C(F)(F)F)c1
InChI Key
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)
Names and Synonyms
- Bicalutamide Common Name
- Propanamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methyl- Synonym
- Propanamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methyl-, (±)- Synonym
- N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide Synonym
- ICI 176334 Synonym
- Casodex Synonym
- (±)-4′-Cyano-α,α,α-trifluoro-3-[(p-fluorophenyl)sulfonyl]-2-methyl-m-lactotoluidide Synonym
- Bicalutamide Synonym
- Cosudex Synonym
- ZD 176334 Synonym
- Casode Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.38 g/mol | CAS Common Chemistry |
| 430.37900000000013 g/mol | RDKit | |
| 430.379 g/mol | RDKit | |
| 430.372 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CC=C(C=C1C(F)(F)F)NC(=O)C(O)(C)CS(=O)(=O)C2=CC=C(F)C=C2 | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=LKJPYSCBVHEWIU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190-195 °C (decomp) | CAS Common Chemistry |
| Name | Bicalutamide | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 110.75 Ų | RDKit |
| LogP | 3.529080000000002 | RDKit |
| 3.5291 | RDKit | |
| 3.67 | chempirical lib | |
| Molar Refractivity | 94.95940000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 430.06104080800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 430.38 g/mol. Edit any field — others recompute live.
