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Molecule
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
Identifiers
CAS Registry Number
608141-41-9
SMILES
CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(N=C(C)O)c3C2=O)ccc1OC
InChI Key
IMOZEMNVLZVGJZ-QGZVFWFLSA-N
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
Names and Synonyms
- Apremilast Common Name
- Acetamide, N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]- Synonym
- N-[2-[(1S)-1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]acetamide Synonym
- (S)-2-[1-(3-Ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-acetylaminoisoindoline-1,3-dione Synonym
- Apremilast Synonym
- CC 10004 Synonym
- (S)-N-[2-[1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl]ethyl]-1,3-dioxoisoindolin-4-yl)acetamide Synonym
- Otezla Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 460.51 g/mol | CAS Common Chemistry |
| 460.5080000000002 g/mol | RDKit | |
| 460.508 g/mol | RDKit | |
| 460.501 g/mol | chempirical lib | |
| 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 |
| 122.57 Ų | RDKit | |
| LogP | 3.083700000000001 | RDKit |
| 3.0837 | RDKit | |
| 2.9 | chempirical lib | |
| Molar Refractivity | 118.95460000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 460.13042210799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 460.51 g/mol. Edit any field — others recompute live.
