3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid

C30H31NO7S — CID 167174309

About 3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid

3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid (PubChem CID 167174309) has the molecular formula C30H31NO7S and a molecular weight of 549.65 g/mol. Its IUPAC name is 3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
• PubChem CID: 167174309
• Molecular Formula: C30H31NO7S
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.18
• IUPAC Name: 3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
• SMILES: Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N(CCc3ccccc3)Cc3ccc(C(=O)OC(C)(C)C)cc3)cc12
• InChI: InChI=1S/C30H31NO7S/c1-20-25-18-24(14-15-26(25)37-27(20)28(32)33)39(35,36)31(17-16-21-8-6-5-7-9-21)19-22-10-12-23(13-11-22)29(34)38-30(2,3)4/h5-15,18H,16-17,19H2,1-4H3,(H,32,33)
• InChIKey: ZOKSKNCBVZBILM-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 114.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid?

The IUPAC name of 3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid (CID 167174309) is 3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid.

What is the SMILES notation for 3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid?

The canonical SMILES for 3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N(CCc3ccccc3)Cc3ccc(C(=O)OC(C)(C)C)cc3)cc12.

What is the InChIKey of 3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid?

The InChIKey is ZOKSKNCBVZBILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO7S/c1-20-25-18-24(14-15-26(25)37-27(20)28(32)33)39(35,36)31(17-16-21-8-6-5-7-9-21)19-22-10-12-23(13-11-22)29(34)38-30(2,3)4/h5-15,18H,16-17,19H2,1-4H3,(H,32,33).

What are the key properties of 3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid?

3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 549.65 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 167174309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).