4-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]sulfamoyl]benzoic acid

C18H19NO6S — CID 25358788

About 4-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]sulfamoyl]benzoic acid

4-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]sulfamoyl]benzoic acid (PubChem CID 25358788) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is 4-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]sulfamoyl]benzoic acid
• PubChem CID: 25358788
• Molecular Formula: C18H19NO6S
• Molecular Weight: 377.42 g/mol
• Exact Mass: 377.09
• IUPAC Name: 4-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]sulfamoyl]benzoic acid
• SMILES: CCOc1cc2c(cc1NS(=O)(=O)c1ccc(C(=O)O)cc1)O[C@H](C)C2
• InChI: InChI=1S/C18H19NO6S/c1-3-24-17-9-13-8-11(2)25-16(13)10-15(17)19-26(22,23)14-6-4-12(5-7-14)18(20)21/h4-7,9-11,19H,3,8H2,1-2H3,(H,20,21)/t11-/m1/s1
• InChIKey: VQKJVCMXOXCVLW-LLVKDONJSA-N
• XLogP: 2.91
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.42
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]sulfamoyl]benzoic acid?

The IUPAC name of 4-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]sulfamoyl]benzoic acid (CID 25358788) is 4-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]sulfamoyl]benzoic acid.

What is the SMILES notation for 4-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]sulfamoyl]benzoic acid?

The canonical SMILES for 4-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]sulfamoyl]benzoic acid is CCOc1cc2c(cc1NS(=O)(=O)c1ccc(C(=O)O)cc1)O[C@H](C)C2.

What is the InChIKey of 4-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]sulfamoyl]benzoic acid?

The InChIKey is VQKJVCMXOXCVLW-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-3-24-17-9-13-8-11(2)25-16(13)10-15(17)19-26(22,23)14-6-4-12(5-7-14)18(20)21/h4-7,9-11,19H,3,8H2,1-2H3,(H,20,21)/t11-/m1/s1.

What are the key properties of 4-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]sulfamoyl]benzoic acid?

4-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]sulfamoyl]benzoic acid has a molecular weight of 377.42 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 25358788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).