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

C22H24N2O8S — CID 54764856

IUPACN-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-2-hydroxyacetamide
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)CO)c3C2=O)ccc1OC
InChIInChI=1S/C22H24N2O8S/c1-4-32-18-10-13(8-9-17(18)31-2)16(12-33(3,29)30)24-21(27)14-6-5-7-15(20(14)22(24)28)23-19(26)11-25/h5-10,16,25H,4,11-12H2,1-3H3,(H,23,26)/t16-/m1/s1
InChIKeyGAEOGEGXFOXKPH-MRXNPFEDSA-N
MW476.51 g/mol
LogP1.41
Rot. Bonds9

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

N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-2-hydroxyacetamide (PubChem CID 54764856) has the molecular formula C22H24N2O8S and a molecular weight of 476.51 g/mol. Its IUPAC name is N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-2-hydroxyacetamide
PubChem CID54764856
Molecular FormulaC22H24N2O8S
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC NameN-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-2-hydroxyacetamide
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)CO)c3C2=O)ccc1OC
InChIInChI=1S/C22H24N2O8S/c1-4-32-18-10-13(8-9-17(18)31-2)16(12-33(3,29)30)24-21(27)14-6-5-7-15(20(14)22(24)28)23-19(26)11-25/h5-10,16,25H,4,11-12H2,1-3H3,(H,23,26)/t16-/m1/s1
InChIKeyGAEOGEGXFOXKPH-MRXNPFEDSA-N
XLogP1.41
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-2-hydroxyacetamide?
The IUPAC name of N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-2-hydroxyacetamide (CID 54764856) is N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-2-hydroxyacetamide.
What is the SMILES notation for N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-2-hydroxyacetamide?
The canonical SMILES for N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-2-hydroxyacetamide is CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)CO)c3C2=O)ccc1OC.
What is the InChIKey of N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-2-hydroxyacetamide?
The InChIKey is GAEOGEGXFOXKPH-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24N2O8S/c1-4-32-18-10-13(8-9-17(18)31-2)16(12-33(3,29)30)24-21(27)14-6-5-7-15(20(14)22(24)28)23-19(26)11-25/h5-10,16,25H,4,11-12H2,1-3H3,(H,23,26)/t16-/m1/s1.
What are the key properties of N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-2-hydroxyacetamide?
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-2-hydroxyacetamide has a molecular weight of 476.51 g/mol, XLogP of 1.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-2-hydroxyacetamide is sourced from PubChem (CID 54764856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).