2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide

C22H23ClN2O7S — CID 18758373

IUPAC2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
SMILESCCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)CCl)c3C2=O)ccc1OC
InChIInChI=1S/C22H23ClN2O7S/c1-4-32-18-10-13(8-9-17(18)31-2)16(12-33(3,29)30)25-21(27)14-6-5-7-15(20(14)22(25)28)24-19(26)11-23/h5-10,16H,4,11-12H2,1-3H3,(H,24,26)
InChIKeyKVBKXXOHQDLRLG-UHFFFAOYSA-N
MW494.95 g/mol
LogP2.65
Rot. Bonds9

About 2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide

2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide (PubChem CID 18758373) has the molecular formula C22H23ClN2O7S and a molecular weight of 494.95 g/mol. Its IUPAC name is 2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
PubChem CID18758373
Molecular FormulaC22H23ClN2O7S
Molecular Weight494.95 g/mol
Exact Mass494.09
IUPAC Name2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
SMILESCCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)CCl)c3C2=O)ccc1OC
InChIInChI=1S/C22H23ClN2O7S/c1-4-32-18-10-13(8-9-17(18)31-2)16(12-33(3,29)30)25-21(27)14-6-5-7-15(20(14)22(25)28)24-19(26)11-23/h5-10,16H,4,11-12H2,1-3H3,(H,24,26)
InChIKeyKVBKXXOHQDLRLG-UHFFFAOYSA-N
XLogP2.65
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.95
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Apremilast
CID 11561674
Dovramilast
CID 10322579
Apremilast, (+-)-
CID 10151715
N-Deacetyl-N-hydroxyacetyl apremilast
CID 54764856
1H-Isoindole-1,3(2H)-dione, 4-amino-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-
CID 9844913
(R)-N-(2-(1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-1,3-dioxoisoindolin-4-yl)acetamide
CID 9912092
2-[1-(3-Ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-dimethylaminoisoindoline-1,3-dione
CID 9955212
N-[2-[2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 11640100
O-Demethyl-N-deacetyl apremilast
CID 57524404
O-Demethyl-N-deacetyl-N-hydroxyacetyl apremilast
CID 57524408
Apremilast Impurity 18
CID 57524485
(S)-N-{2-[1-(3-hydroxy-4-methoxy-phenyl)-2-methanesulfonyl-ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-acetamide
CID 57524486

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide?
The IUPAC name of 2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide (CID 18758373) is 2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide?
The canonical SMILES for 2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide is CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)CCl)c3C2=O)ccc1OC.
What is the InChIKey of 2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide?
The InChIKey is KVBKXXOHQDLRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O7S/c1-4-32-18-10-13(8-9-17(18)31-2)16(12-33(3,29)30)25-21(27)14-6-5-7-15(20(14)22(25)28)24-19(26)11-23/h5-10,16H,4,11-12H2,1-3H3,(H,24,26).
What are the key properties of 2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide?
2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide has a molecular weight of 494.95 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide is sourced from PubChem (CID 18758373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).