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

C26H31FN2O5S — CID 25046108

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

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate (PubChem CID 25046108) has the molecular formula C26H31FN2O5S and a molecular weight of 502.61 g/mol. Its IUPAC name is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-[(4-fluorophenyl)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-fluorophenyl)sulfamoyl]-2-methylbenzoate
• PubChem CID: 25046108
• Molecular Formula: C26H31FN2O5S
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.19
• IUPAC Name: [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)OCC(=O)N1CC2(C)CC1CC(C)(C)C2
• InChI: InChI=1S/C26H31FN2O5S/c1-17-5-10-21(35(32,33)28-19-8-6-18(27)7-9-19)11-22(17)24(31)34-14-23(30)29-16-26(4)13-20(29)12-25(2,3)15-26/h5-11,20,28H,12-16H2,1-4H3
• InChIKey: XMKNYPFUVCFKHC-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
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] 5-[(4-fluorophenyl)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-fluorophenyl)sulfamoyl]-2-methylbenzoate (CID 25046108) is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-[(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)sulfamoyl]-2-methylbenzoate is Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)OCC(=O)N1CC2(C)CC1CC(C)(C)C2.

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

The InChIKey is XMKNYPFUVCFKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O5S/c1-17-5-10-21(35(32,33)28-19-8-6-18(27)7-9-19)11-22(17)24(31)34-14-23(30)29-16-26(4)13-20(29)12-25(2,3)15-26/h5-11,20,28H,12-16H2,1-4H3.

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

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate has a molecular weight of 502.61 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 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] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 25046108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).