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

C32H37N3O8S — CID 175493707

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

5-[2-(furan-2-yl)ethyl-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 175493707) has the molecular formula C32H37N3O8S and a molecular weight of 623.73 g/mol. Its IUPAC name is 5-[2-(furan-2-yl)ethyl-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(furan-2-yl)ethyl-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
• PubChem CID: 175493707
• Molecular Formula: C32H37N3O8S
• Molecular Weight: 623.73 g/mol
• Exact Mass: 623.23
• IUPAC Name: 5-[2-(furan-2-yl)ethyl-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
• SMILES: Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N(CCc3ccco3)Cc3ccccc3N3CCN(C(=O)OC(C)(C)C)CC3)cc12
• InChI: InChI=1S/C32H37N3O8S/c1-22-26-20-25(11-12-28(26)42-29(22)30(36)37)44(39,40)35(14-13-24-9-7-19-41-24)21-23-8-5-6-10-27(23)33-15-17-34(18-16-33)31(38)43-32(2,3)4/h5-12,19-20H,13-18,21H2,1-4H3,(H,36,37)
• InChIKey: XIIUEZXUBAFWRR-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 133.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.73
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[2-(furan-2-yl)ethyl-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid (CID 175493707) is 5-[2-(furan-2-yl)ethyl-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid.

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

The canonical SMILES for 5-[2-(furan-2-yl)ethyl-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N(CCc3ccco3)Cc3ccccc3N3CCN(C(=O)OC(C)(C)C)CC3)cc12.

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

The InChIKey is XIIUEZXUBAFWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O8S/c1-22-26-20-25(11-12-28(26)42-29(22)30(36)37)44(39,40)35(14-13-24-9-7-19-41-24)21-23-8-5-6-10-27(23)33-15-17-34(18-16-33)31(38)43-32(2,3)4/h5-12,19-20H,13-18,21H2,1-4H3,(H,36,37).

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

5-[2-(furan-2-yl)ethyl-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 623.73 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(furan-2-yl)ethyl-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 175493707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).