4-[[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]sulfamoyl]benzamide

C32H32N2O6S — CID 54693185

About 4-[[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]sulfamoyl]benzamide

4-[[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]sulfamoyl]benzamide (PubChem CID 54693185) has the molecular formula C32H32N2O6S and a molecular weight of 572.68 g/mol. Its IUPAC name is 4-[[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]sulfamoyl]benzamide.

Molecular Properties

• Compound Name: 4-[[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]sulfamoyl]benzamide
• PubChem CID: 54693185
• Molecular Formula: C32H32N2O6S
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.20
• IUPAC Name: 4-[[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]sulfamoyl]benzamide
• SMILES: CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3ccc(C(N)=O)cc3)c2)C2CC2)c(=O)o1
• InChI: InChI=1S/C32H32N2O6S/c1-2-21(17-20-7-4-3-5-8-20)28-19-27(35)30(32(37)40-28)29(22-11-12-22)24-9-6-10-25(18-24)34-41(38,39)26-15-13-23(14-16-26)31(33)36/h3-10,13-16,18-19,21-22,29,34-35H,2,11-12,17H2,1H3,(H2,33,36)
• InChIKey: QXEWLLLSPXUBFC-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 139.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]sulfamoyl]benzamide?

The IUPAC name of 4-[[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]sulfamoyl]benzamide (CID 54693185) is 4-[[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]sulfamoyl]benzamide.

What is the SMILES notation for 4-[[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]sulfamoyl]benzamide?

The canonical SMILES for 4-[[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]sulfamoyl]benzamide is CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3ccc(C(N)=O)cc3)c2)C2CC2)c(=O)o1.

What is the InChIKey of 4-[[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]sulfamoyl]benzamide?

The InChIKey is QXEWLLLSPXUBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O6S/c1-2-21(17-20-7-4-3-5-8-20)28-19-27(35)30(32(37)40-28)29(22-11-12-22)24-9-6-10-25(18-24)34-41(38,39)26-15-13-23(14-16-26)31(33)36/h3-10,13-16,18-19,21-22,29,34-35H,2,11-12,17H2,1H3,(H2,33,36).

What are the key properties of 4-[[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]sulfamoyl]benzamide?

4-[[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]sulfamoyl]benzamide has a molecular weight of 572.68 g/mol, XLogP of 5.52, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]sulfamoyl]benzamide is sourced from PubChem (CID 54693185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).