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

C19H17NO6S — CID 8739001

IUPAC[2-(2-methylsulfonylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2ccccc2S(C)(=O)=O)oc2ccccc12
InChIInChI=1S/C19H17NO6S/c1-12-13-7-3-5-9-15(13)26-18(12)19(22)25-11-17(21)20-14-8-4-6-10-16(14)27(2,23)24/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyKROSNYCCZWVWET-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.94
Rot. Bonds5

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

[2-(2-methylsulfonylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8739001) has the molecular formula C19H17NO6S and a molecular weight of 387.41 g/mol. Its IUPAC name is [2-(2-methylsulfonylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methylsulfonylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID8739001
Molecular FormulaC19H17NO6S
Molecular Weight387.41 g/mol
Exact Mass387.08
IUPAC Name[2-(2-methylsulfonylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2ccccc2S(C)(=O)=O)oc2ccccc12
InChIInChI=1S/C19H17NO6S/c1-12-13-7-3-5-9-15(13)26-18(12)19(22)25-11-17(21)20-14-8-4-6-10-16(14)27(2,23)24/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyKROSNYCCZWVWET-UHFFFAOYSA-N
XLogP2.94
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653255
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506341
[2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2410420
[2-(3-acetamidoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239225
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239213
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624847
[2-oxo-2-(propylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2666973
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292194
[2-(3-fluoroanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2666924
[2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506325
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653280
[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 18074975

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfonylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(2-methylsulfonylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (CID 8739001) is [2-(2-methylsulfonylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(2-methylsulfonylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(2-methylsulfonylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)Nc2ccccc2S(C)(=O)=O)oc2ccccc12.
What is the InChIKey of [2-(2-methylsulfonylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is KROSNYCCZWVWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6S/c1-12-13-7-3-5-9-15(13)26-18(12)19(22)25-11-17(21)20-14-8-4-6-10-16(14)27(2,23)24/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of [2-(2-methylsulfonylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
[2-(2-methylsulfonylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 387.41 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfonylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8739001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).