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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
Names and Synonyms:
Bicalutamide
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
Bicalutamide
Cosudex
ZD 176334
Casode
Identifiers:
SMILES:
CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(O)=Nc1ccc(C#N)c(C(F)(F)F)c1
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)
Key Properties
Melting Point
190-195 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.38 g/mol | CAS Common Chemistry |
| 430.37900000000013 g/mol | RDKit | |
| 430.06104080800003 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 94.95940000000003 | RDKit |
