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

C25H27Cl2FN2O5S — CID 25048367

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

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate (PubChem CID 25048367) has the molecular formula C25H27Cl2FN2O5S and a molecular weight of 557.47 g/mol. Its IUPAC name is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
• PubChem CID: 25048367
• Molecular Formula: C25H27Cl2FN2O5S
• Molecular Weight: 557.47 g/mol
• Exact Mass: 556.10
• IUPAC Name: [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
• SMILES: CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3)c(Cl)cc2Cl)C1
• InChI: InChI=1S/C25H27Cl2FN2O5S/c1-24(2)10-17-11-25(3,13-24)14-30(17)22(31)12-35-23(32)18-8-21(20(27)9-19(18)26)36(33,34)29-16-6-4-15(28)5-7-16/h4-9,17,29H,10-14H2,1-3H3
• InChIKey: FHTLCEOXBNTYFL-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.47
LogP ≤ 5	5.52
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] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate?

The IUPAC name of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate (CID 25048367) is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate.

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

The canonical SMILES for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate is CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3)c(Cl)cc2Cl)C1.

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

The InChIKey is FHTLCEOXBNTYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2FN2O5S/c1-24(2)10-17-11-25(3,13-24)14-30(17)22(31)12-35-23(32)18-8-21(20(27)9-19(18)26)36(33,34)29-16-6-4-15(28)5-7-16/h4-9,17,29H,10-14H2,1-3H3.

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

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate has a molecular weight of 557.47 g/mol, XLogP of 5.52, 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] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 25048367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).