Apremilast

C₂₂H₂₄N₂O₇SCAS 608141-41-9460.50 g/mol

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Amide Ether Lactam Sulfone

Properties

Molecular formula: C₂₂H₂₄N₂O₇S
Molar mass: 460.50 g/mol
Exact mass: 460.1304 Da
logP: 3.08Crippen estimate
Polar surface area: 122.6 Å²
H-bond donors / acceptors: 1 / 7
Rotatable bonds: 8
Stereocentres: Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed58.3% of notifiers
H312 Harmful in contact with skin16.7% of notifiers
H332 Harmful if inhaled16.7% of notifiers
H361 Suspected of damaging fertility or the unborn child66.7% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure25% of notifiers

Aggregated from 12 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P319, P321, P330, P362+P364, P405, P501

Identifiers

CAS number

608141-41-9

SMILES

CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(N=C(C)O)c3C2=O)ccc1OC

InChIKey

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

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Names and synonyms

6 names

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
CC 10004
(S)-N-[2-[1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl]ethyl]-1,3-dioxoisoindolin-4-yl)acetamide
Otezla

Work with Apremilast

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(R)-N-(2-(1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-1,3-dioxoisoindolin-4-yl)acetamide608141-44-2Enantiomer

Similar compounds

(S)-1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethylamine N-acetyl-L-leucine salt608141-43-149 % similar 1-(3-Ethoxy-4-methoxy-phenyl)-2-methanesulfonyl-ethylamine253168-94-447 % similar (S)-1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethanamine608141-42-047 % similar 1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl) ethanone1450657-28-939 % similar 3-Ethoxy-4-methoxybenzoic acid2651-55-035 % similar Ethopabate59-06-334 % similar N-(2-Methoxyphenyl)acetamide93-26-533 % similar N-(2-Ethoxy-4-nitrophenyl)acetamide116496-76-532 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook