methyl 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfamoyl]benzoate

C19H21NO6S — CID 42888738

About methyl 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfamoyl]benzoate

methyl 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfamoyl]benzoate (PubChem CID 42888738) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfamoyl]benzoate
• PubChem CID: 42888738
• Molecular Formula: C19H21NO6S
• Molecular Weight: 391.45 g/mol
• Exact Mass: 391.11
• IUPAC Name: methyl 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfamoyl]benzoate
• SMILES: CCOc1cc2c(cc1NS(=O)(=O)c1cccc(C(=O)OC)c1)OC(C)C2
• InChI: InChI=1S/C19H21NO6S/c1-4-25-18-10-14-8-12(2)26-17(14)11-16(18)20-27(22,23)15-7-5-6-13(9-15)19(21)24-3/h5-7,9-12,20H,4,8H2,1-3H3
• InChIKey: YKWIEGVDFPHPJJ-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.45
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfamoyl]benzoate?

The IUPAC name of methyl 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfamoyl]benzoate (CID 42888738) is methyl 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfamoyl]benzoate.

What is the SMILES notation for methyl 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfamoyl]benzoate?

The canonical SMILES for methyl 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfamoyl]benzoate is CCOc1cc2c(cc1NS(=O)(=O)c1cccc(C(=O)OC)c1)OC(C)C2.

What is the InChIKey of methyl 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfamoyl]benzoate?

The InChIKey is YKWIEGVDFPHPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-4-25-18-10-14-8-12(2)26-17(14)11-16(18)20-27(22,23)15-7-5-6-13(9-15)19(21)24-3/h5-7,9-12,20H,4,8H2,1-3H3.

What are the key properties of methyl 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfamoyl]benzoate?

methyl 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfamoyl]benzoate has a molecular weight of 391.45 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)sulfamoyl]benzoate is sourced from PubChem (CID 42888738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).