2-ethylsulfonyl-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

C19H28F3N3O5S — CID 155855463

About 2-ethylsulfonyl-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

2-ethylsulfonyl-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 155855463) has the molecular formula C19H28F3N3O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is 2-ethylsulfonyl-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-ethylsulfonyl-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
• PubChem CID: 155855463
• Molecular Formula: C19H28F3N3O5S
• Molecular Weight: 467.51 g/mol
• Exact Mass: 467.17
• IUPAC Name: 2-ethylsulfonyl-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
• SMILES: CCS(=O)(=O)N1CCCC2(COCCN(Cc3ccccn3)C2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H27N3O3S.C2HF3O2/c1-2-24(21,22)20-9-5-7-17(14-20)13-19(10-11-23-15-17)12-16-6-3-4-8-18-16;3-2(4,5)1(6)7/h3-4,6,8H,2,5,7,9-15H2,1H3;(H,6,7)
• InChIKey: JQOHVSMUCYWNEY-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.51
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-ethylsulfonyl-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 155855463) is 2-ethylsulfonyl-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-ethylsulfonyl-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-ethylsulfonyl-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCCC2(COCCN(Cc3ccccn3)C2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-ethylsulfonyl-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

The InChIKey is JQOHVSMUCYWNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S.C2HF3O2/c1-2-24(21,22)20-9-5-7-17(14-20)13-19(10-11-23-15-17)12-16-6-3-4-8-18-16;3-2(4,5)1(6)7/h3-4,6,8H,2,5,7,9-15H2,1H3;(H,6,7).

What are the key properties of 2-ethylsulfonyl-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

2-ethylsulfonyl-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 467.51 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfonyl-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).