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

C25H28F2N2O5S — CID 25041773

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

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate (PubChem CID 25041773) has the molecular formula C25H28F2N2O5S and a molecular weight of 506.57 g/mol. Its IUPAC name is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate.

Molecular Properties

• Compound Name: [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
• PubChem CID: 25041773
• Molecular Formula: C25H28F2N2O5S
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.17
• IUPAC Name: [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
• SMILES: CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)C1
• InChI: InChI=1S/C25H28F2N2O5S/c1-24(2)11-18-12-25(3,14-24)15-29(18)22(30)13-34-23(31)16-4-6-17(7-5-16)28-35(32,33)19-8-9-20(26)21(27)10-19/h4-10,18,28H,11-15H2,1-3H3
• InChIKey: QUIDJKJUWXBDRJ-UHFFFAOYSA-N
• XLogP: 4.35
• 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	506.57
LogP ≤ 5	4.35
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] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?

The IUPAC name of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate (CID 25041773) is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate.

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

The canonical SMILES for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate is CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)C1.

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

The InChIKey is QUIDJKJUWXBDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N2O5S/c1-24(2)11-18-12-25(3,14-24)15-29(18)22(30)13-34-23(31)16-4-6-17(7-5-16)28-35(32,33)19-8-9-20(26)21(27)10-19/h4-10,18,28H,11-15H2,1-3H3.

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

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate has a molecular weight of 506.57 g/mol, XLogP of 4.35, 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] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 25041773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).