[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate

C26H31ClN2O5S — CID 23879687

About [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 23879687) has the molecular formula C26H31ClN2O5S and a molecular weight of 519.06 g/mol. Its IUPAC name is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
• PubChem CID: 23879687
• Molecular Formula: C26H31ClN2O5S
• Molecular Weight: 519.06 g/mol
• Exact Mass: 518.16
• IUPAC Name: [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
• SMILES: CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N2CC3(C)CC2CC(C)(C)C3)c1
• InChI: InChI=1S/C26H31ClN2O5S/c1-25(2)13-19-14-26(3,16-25)17-29(19)23(30)15-34-24(31)21-12-20(10-11-22(21)27)35(32,33)28(4)18-8-6-5-7-9-18/h5-12,19H,13-17H2,1-4H3
• InChIKey: GTXDCFSEUQIQNY-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.06
LogP ≤ 5	4.75
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] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate?

The IUPAC name of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate (CID 23879687) is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-chloro-5-[methyl(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] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate?

The canonical SMILES for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate is CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N2CC3(C)CC2CC(C)(C)C3)c1.

What is the InChIKey of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate?

The InChIKey is GTXDCFSEUQIQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O5S/c1-25(2)13-19-14-26(3,16-25)17-29(19)23(30)15-34-24(31)21-12-20(10-11-22(21)27)35(32,33)28(4)18-8-6-5-7-9-18/h5-12,19H,13-17H2,1-4H3.

What are the key properties of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate?

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 519.06 g/mol, XLogP of 4.75, 6 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] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 23879687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).