[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-benzofuran-2-carboxylate

C20H20N2O6S — CID 2092952

IUPAC[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)oc2ccccc12
InChIInChI=1S/C20H20N2O6S/c1-13-16-4-2-3-5-17(16)28-19(13)20(24)27-12-18(23)22-11-10-14-6-8-15(9-7-14)29(21,25)26/h2-9H,10-12H2,1H3,(H,22,23)(H2,21,25,26)
InChIKeyIBHIQJCUOSPLOR-UHFFFAOYSA-N
MW416.46 g/mol
LogP1.90
Rot. Bonds7

About [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-benzofuran-2-carboxylate

[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 2092952) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID2092952
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)oc2ccccc12
InChIInChI=1S/C20H20N2O6S/c1-13-16-4-2-3-5-17(16)28-19(13)20(24)27-12-18(23)22-11-10-14-6-8-15(9-7-14)29(21,25)26/h2-9H,10-12H2,1H3,(H,22,23)(H2,21,25,26)
InChIKeyIBHIQJCUOSPLOR-UHFFFAOYSA-N
XLogP1.90
TPSA128.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-benzofuran-2-carboxylate (CID 2092952) is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)oc2ccccc12.
What is the InChIKey of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is IBHIQJCUOSPLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-13-16-4-2-3-5-17(16)28-19(13)20(24)27-12-18(23)22-11-10-14-6-8-15(9-7-14)29(21,25)26/h2-9H,10-12H2,1H3,(H,22,23)(H2,21,25,26).
What are the key properties of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-benzofuran-2-carboxylate?
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2092952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).