[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

C20H19NO7S — CID 8955015

IUPAC[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)OCC(=O)Nc2cccc(S(C)(=O)=O)c2)oc2ccccc12
InChIInChI=1S/C20H19NO7S/c1-26-11-16-15-8-3-4-9-17(15)28-19(16)20(23)27-12-18(22)21-13-6-5-7-14(10-13)29(2,24)25/h3-10H,11-12H2,1-2H3,(H,21,22)
InChIKeyGILLIXOWIPCSFL-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.78
Rot. Bonds7

About [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 8955015) has the molecular formula C20H19NO7S and a molecular weight of 417.44 g/mol. Its IUPAC name is [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID8955015
Molecular FormulaC20H19NO7S
Molecular Weight417.44 g/mol
Exact Mass417.09
IUPAC Name[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)OCC(=O)Nc2cccc(S(C)(=O)=O)c2)oc2ccccc12
InChIInChI=1S/C20H19NO7S/c1-26-11-16-15-8-3-4-9-17(15)28-19(16)20(23)27-12-18(22)21-13-6-5-7-14(10-13)29(2,24)25/h3-10H,11-12H2,1-2H3,(H,21,22)
InChIKeyGILLIXOWIPCSFL-UHFFFAOYSA-N
XLogP2.78
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 16520047
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551661
[2-(4-ethylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551748
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550857
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551700
[2-(2,6-diethylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551712
[2-(4-cyanoanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7552891
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 34772261
[2-(3-acetamidoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239225
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551159
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551642
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550851

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 8955015) is [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is COCc1c(C(=O)OCC(=O)Nc2cccc(S(C)(=O)=O)c2)oc2ccccc12.
What is the InChIKey of [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is GILLIXOWIPCSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO7S/c1-26-11-16-15-8-3-4-9-17(15)28-19(16)20(23)27-12-18(22)21-13-6-5-7-14(10-13)29(2,24)25/h3-10H,11-12H2,1-2H3,(H,21,22).
What are the key properties of [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 417.44 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8955015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).