[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate

C27H34N2O5S — CID 23962200

About [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate (PubChem CID 23962200) has the molecular formula C27H34N2O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
• PubChem CID: 23962200
• Molecular Formula: C27H34N2O5S
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.22
• IUPAC Name: [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
• SMILES: CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1
• InChI: InChI=1S/C27H34N2O5S/c1-5-29(21-9-7-6-8-10-21)35(32,33)23-13-11-20(12-14-23)25(31)34-17-24(30)28-19-27(4)16-22(28)15-26(2,3)18-27/h6-14,22H,5,15-19H2,1-4H3
• InChIKey: OPGQWIZMERJTAM-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate?

The IUPAC name of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate (CID 23962200) is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate.

What is the SMILES notation for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate?

The canonical SMILES for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.

What is the InChIKey of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate?

The InChIKey is OPGQWIZMERJTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5S/c1-5-29(21-9-7-6-8-10-21)35(32,33)23-13-11-20(12-14-23)25(31)34-17-24(30)28-19-27(4)16-22(28)15-26(2,3)18-27/h6-14,22H,5,15-19H2,1-4H3.

What are the key properties of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate?

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate has a molecular weight of 498.65 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 23962200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).