(R)-N-(2-(1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-1,3-dioxoisoindolin-4-yl)acetamide
Properties
- Molecular formula
- C22H24N2O7S
- Molar mass
- 460.50 g/mol
- Exact mass
- 460.1304 Da
- logP
- 2.43Crippen estimate
- Polar surface area
- 119.1 Ų
- H-bond donors / acceptors
- 1 / 7
- Rotatable bonds
- 8
- Stereocentres
- Rin SMILES atom order
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
608141-44-2SMILES
CCOC1=C(C=CC(=C1)[C@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OCInChIKey
IMOZEMNVLZVGJZ-KRWDZBQOSA-NInChI
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-/m0/s1Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.79 (dd, J = 7.7, 1.6 Hz, 1H), 7.75 (dd, J = 7.7, 1.6 Hz, 1H), 7.56 (t, J = 7.7 Hz, 1H), 7.40 (br s, 1H), 6.83 (m, J = 7.7, 1.6 Hz, 1H), 6.79 (m, J = 7.7 Hz, 1H), 6.79 (d, J = 1.6 Hz, 1H), 5.67 (t, J = 7.0 Hz, 1H), 4.00 (q, J = 7.0 Hz, 2H), 3.80 (s, 3H), 3.68 (d, J = 7.0 Hz, 2H), 2.95 (s, 3H), 2.02 (s, 3H), 1.36 (t, J = 7.0 Hz, 3H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 171.1, 169.5, 169.5, 145.4, 143.6, 137.0, 136.5, 132.4, 132.1, 124.1, 123.8, 122.9, 120.3, 115.0, 113.6, 69.8, 65.1, 56.0, 48.2, 40.1, 19.7, 14.3.[M + H]+
[M + H]+ Calcd for C22H25N2O7S 461.1377[M + Na]+
[M + Na]+ Calcd for C22H24N2NaO7S 483.1196[M − H]−
[M − H]− Calcd for C22H23N2O7S 459.1231Elemental analysis
Anal. Calcd for C22H24N2O7S: C, 57.38; H, 5.25; N, 6.08; S, 6.96.Weigh it out
Type any one amount. The others follow from the molar mass.
Work with (R)-N-(2-(1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-1,3-dioxoisoindolin-4-yl)acetamide
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.
Similar compounds
1-(3-Ethoxy-4-methoxy-phenyl)-2-methanesulfonyl-ethylamine253168-94-447 % similar
(S)-1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethanamine608141-42-047 % similar
(S)-1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethylamine N-acetyl-L-leucine salt608141-43-147 % similar
1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl) ethanone1450657-28-940 % similar
Methyl 4-acetamido-5-chloro-2-ethoxybenzoate4235-43-235 % similar
N-(2-Methoxyphenyl)acetamide93-26-535 % similar
Ethopabate59-06-333 % similar
1,3-Dioxo-2-isoindolineaceticacid6296-53-333 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.