[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-[(4-ethoxyphenyl)sulfamoyl]-2-methylbenzoate

C28H36N2O6S — CID 25035160

About [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-[(4-ethoxyphenyl)sulfamoyl]-2-methylbenzoate

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-[(4-ethoxyphenyl)sulfamoyl]-2-methylbenzoate (PubChem CID 25035160) has the molecular formula C28H36N2O6S and a molecular weight of 528.67 g/mol. Its IUPAC name is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-[(4-ethoxyphenyl)sulfamoyl]-2-methylbenzoate.

Molecular Properties

• Compound Name: [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-[(4-ethoxyphenyl)sulfamoyl]-2-methylbenzoate
• PubChem CID: 25035160
• Molecular Formula: C28H36N2O6S
• Molecular Weight: 528.67 g/mol
• Exact Mass: 528.23
• IUPAC Name: [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-[(4-ethoxyphenyl)sulfamoyl]-2-methylbenzoate
• SMILES: CCOc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)N3CC4(C)CC3CC(C)(C)C4)c2)cc1
• InChI: InChI=1S/C28H36N2O6S/c1-6-35-22-10-8-20(9-11-22)29-37(33,34)23-12-7-19(2)24(13-23)26(32)36-16-25(31)30-18-28(5)15-21(30)14-27(3,4)17-28/h7-13,21,29H,6,14-18H2,1-5H3
• InChIKey: RSOAGNKINZTQHC-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.67
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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] 5-[(4-ethoxyphenyl)sulfamoyl]-2-methylbenzoate?

The IUPAC name of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-[(4-ethoxyphenyl)sulfamoyl]-2-methylbenzoate (CID 25035160) is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-[(4-ethoxyphenyl)sulfamoyl]-2-methylbenzoate.

What is the SMILES notation for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-[(4-ethoxyphenyl)sulfamoyl]-2-methylbenzoate?

The canonical SMILES for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-[(4-ethoxyphenyl)sulfamoyl]-2-methylbenzoate is CCOc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)N3CC4(C)CC3CC(C)(C)C4)c2)cc1.

What is the InChIKey of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-[(4-ethoxyphenyl)sulfamoyl]-2-methylbenzoate?

The InChIKey is RSOAGNKINZTQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O6S/c1-6-35-22-10-8-20(9-11-22)29-37(33,34)23-12-7-19(2)24(13-23)26(32)36-16-25(31)30-18-28(5)15-21(30)14-27(3,4)17-28/h7-13,21,29H,6,14-18H2,1-5H3.

What are the key properties of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-[(4-ethoxyphenyl)sulfamoyl]-2-methylbenzoate?

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-[(4-ethoxyphenyl)sulfamoyl]-2-methylbenzoate has a molecular weight of 528.67 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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] 5-[(4-ethoxyphenyl)sulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 25035160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).