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Apremilast
CAS: 608141-41-9 | C22H24N2O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
608141-41-9
Molecular Formula:
C22H24N2O7S
Molecular Mass:
460.51 g/mol
Names and Synonyms:
Apremilast
Acetamide, N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]-
N-[2-[(1S)-1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]acetamide
(S)-2-[1-(3-Ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-acetylaminoisoindoline-1,3-dione
Apremilast
CC 10004
(S)-N-[2-[1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl]ethyl]-1,3-dioxoisoindolin-4-yl)acetamide
Otezla
Identifiers:
SMILES:
CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(N=C(C)O)c3C2=O)ccc1OC
InChI:
InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1
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 | 460.51 g/mol | CAS Common Chemistry |
| 460.5080000000002 g/mol | RDKit | |
| 460.13042210799995 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=CC=2C(=O)N(C(=O)C12)C(C3=CC=C(OC)C(OCC)=C3)CS(=O)(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IMOZEMNVLZVGJZ-QGZVFWFLSA-N | CAS Common Chemistry |
| Name | Apremilast | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 122.57000000000001 Ų | RDKit |
| LogP | 3.083700000000001 | RDKit |
| Molar Refractivity | 118.95460000000006 | RDKit |
