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

C35H40N2O7S — CID 175493693

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

3-methyl-5-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid (PubChem CID 175493693) has the molecular formula C35H40N2O7S and a molecular weight of 632.78 g/mol. Its IUPAC name is 3-methyl-5-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-methyl-5-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
• PubChem CID: 175493693
• Molecular Formula: C35H40N2O7S
• Molecular Weight: 632.78 g/mol
• Exact Mass: 632.26
• IUPAC Name: 3-methyl-5-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
• SMILES: Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N(CCc3ccccc3)Cc3ccccc3N3CCC(C(=O)OC(C)(C)C)CC3)cc12
• InChI: InChI=1S/C35H40N2O7S/c1-24-29-22-28(14-15-31(29)43-32(24)33(38)39)45(41,42)37(21-16-25-10-6-5-7-11-25)23-27-12-8-9-13-30(27)36-19-17-26(18-20-36)34(40)44-35(2,3)4/h5-15,22,26H,16-21,23H2,1-4H3,(H,38,39)
• InChIKey: LSSXUUGTVMGKAC-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 117.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.78
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-methyl-5-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid (CID 175493693) is 3-methyl-5-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid.

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

The canonical SMILES for 3-methyl-5-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N(CCc3ccccc3)Cc3ccccc3N3CCC(C(=O)OC(C)(C)C)CC3)cc12.

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

The InChIKey is LSSXUUGTVMGKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O7S/c1-24-29-22-28(14-15-31(29)43-32(24)33(38)39)45(41,42)37(21-16-25-10-6-5-7-11-25)23-27-12-8-9-13-30(27)36-19-17-26(18-20-36)34(40)44-35(2,3)4/h5-15,22,26H,16-21,23H2,1-4H3,(H,38,39).

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

3-methyl-5-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 632.78 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]phenyl]methyl-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 175493693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).