2-ethylsulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C17H23F3N2O6S — CID 155860853

About 2-ethylsulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

2-ethylsulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155860853) has the molecular formula C17H23F3N2O6S and a molecular weight of 440.44 g/mol. Its IUPAC name is 2-ethylsulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-ethylsulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
• PubChem CID: 155860853
• Molecular Formula: C17H23F3N2O6S
• Molecular Weight: 440.44 g/mol
• Exact Mass: 440.12
• IUPAC Name: 2-ethylsulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
• SMILES: CCS(=O)(=O)N1CC2(CC(OCc3cccnc3)CCO2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H22N2O4S.C2HF3O2/c1-2-22(18,19)17-11-15(12-17)8-14(5-7-21-15)20-10-13-4-3-6-16-9-13;3-2(4,5)1(6)7/h3-4,6,9,14H,2,5,7-8,10-12H2,1H3;(H,6,7)
• InChIKey: GAANDNADMJFOFX-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.44
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-ethylsulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155860853) is 2-ethylsulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-ethylsulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-ethylsulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CC2(CC(OCc3cccnc3)CCO2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-ethylsulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The InChIKey is GAANDNADMJFOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S.C2HF3O2/c1-2-22(18,19)17-11-15(12-17)8-14(5-7-21-15)20-10-13-4-3-6-16-9-13;3-2(4,5)1(6)7/h3-4,6,9,14H,2,5,7-8,10-12H2,1H3;(H,6,7).

What are the key properties of 2-ethylsulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

2-ethylsulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 440.44 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).