[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate

C19H17NO6S — CID 42985442

IUPAC[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
SMILESCc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)c1oc2ccccc2c1C
InChIInChI=1S/C19H17NO6S/c1-11-7-8-13(27(20,23)24)9-15(11)19(22)25-10-16(21)18-12(2)14-5-3-4-6-17(14)26-18/h3-9H,10H2,1-2H3,(H2,20,23,24)
InChIKeyKIWDRALXLYLMTF-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.74
Rot. Bonds5

About [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate

[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate (PubChem CID 42985442) has the molecular formula C19H17NO6S and a molecular weight of 387.41 g/mol. Its IUPAC name is [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
PubChem CID42985442
Molecular FormulaC19H17NO6S
Molecular Weight387.41 g/mol
Exact Mass387.08
IUPAC Name[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
SMILESCc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)c1oc2ccccc2c1C
InChIInChI=1S/C19H17NO6S/c1-11-7-8-13(27(20,23)24)9-15(11)19(22)25-10-16(21)18-12(2)14-5-3-4-6-17(14)26-18/h3-9H,10H2,1-2H3,(H2,20,23,24)
InChIKeyKIWDRALXLYLMTF-UHFFFAOYSA-N
XLogP2.74
TPSA116.67 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 ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate?
The IUPAC name of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate (CID 42985442) is [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate.
What is the SMILES notation for [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate?
The canonical SMILES for [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate is Cc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)c1oc2ccccc2c1C.
What is the InChIKey of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate?
The InChIKey is KIWDRALXLYLMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6S/c1-11-7-8-13(27(20,23)24)9-15(11)19(22)25-10-16(21)18-12(2)14-5-3-4-6-17(14)26-18/h3-9H,10H2,1-2H3,(H2,20,23,24).
What are the key properties of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate?
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate has a molecular weight of 387.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate is sourced from PubChem (CID 42985442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).