5-[1-benzofuran-5-yl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]sulfamoyl]-2-ethylbenzoic acid

C28H24N2O6S — CID 69419523

About 5-[1-benzofuran-5-yl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]sulfamoyl]-2-ethylbenzoic acid

5-[1-benzofuran-5-yl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]sulfamoyl]-2-ethylbenzoic acid (PubChem CID 69419523) has the molecular formula C28H24N2O6S and a molecular weight of 516.58 g/mol. Its IUPAC name is 5-[1-benzofuran-5-yl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]sulfamoyl]-2-ethylbenzoic acid.

Molecular Properties

• Compound Name: 5-[1-benzofuran-5-yl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]sulfamoyl]-2-ethylbenzoic acid
• PubChem CID: 69419523
• Molecular Formula: C28H24N2O6S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.14
• IUPAC Name: 5-[1-benzofuran-5-yl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]sulfamoyl]-2-ethylbenzoic acid
• SMILES: CCc1ccc(S(=O)(=O)N(Cc2nc(-c3ccccc3)oc2C)c2ccc3occc3c2)cc1C(=O)O
• InChI: InChI=1S/C28H24N2O6S/c1-3-19-9-11-23(16-24(19)28(31)32)37(33,34)30(22-10-12-26-21(15-22)13-14-35-26)17-25-18(2)36-27(29-25)20-7-5-4-6-8-20/h4-16H,3,17H2,1-2H3,(H,31,32)
• InChIKey: CMDLLYFWWVHIBE-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 113.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[1-benzofuran-5-yl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]sulfamoyl]-2-ethylbenzoic acid?

The IUPAC name of 5-[1-benzofuran-5-yl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]sulfamoyl]-2-ethylbenzoic acid (CID 69419523) is 5-[1-benzofuran-5-yl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]sulfamoyl]-2-ethylbenzoic acid.

What is the SMILES notation for 5-[1-benzofuran-5-yl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]sulfamoyl]-2-ethylbenzoic acid?

The canonical SMILES for 5-[1-benzofuran-5-yl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]sulfamoyl]-2-ethylbenzoic acid is CCc1ccc(S(=O)(=O)N(Cc2nc(-c3ccccc3)oc2C)c2ccc3occc3c2)cc1C(=O)O.

What is the InChIKey of 5-[1-benzofuran-5-yl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]sulfamoyl]-2-ethylbenzoic acid?

The InChIKey is CMDLLYFWWVHIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O6S/c1-3-19-9-11-23(16-24(19)28(31)32)37(33,34)30(22-10-12-26-21(15-22)13-14-35-26)17-25-18(2)36-27(29-25)20-7-5-4-6-8-20/h4-16H,3,17H2,1-2H3,(H,31,32).

What are the key properties of 5-[1-benzofuran-5-yl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]sulfamoyl]-2-ethylbenzoic acid?

5-[1-benzofuran-5-yl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]sulfamoyl]-2-ethylbenzoic acid has a molecular weight of 516.58 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-benzofuran-5-yl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]sulfamoyl]-2-ethylbenzoic acid is sourced from PubChem (CID 69419523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).