2-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C15H18F4N2O5S2 — CID 155862570

About 2-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

2-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155862570) has the molecular formula C15H18F4N2O5S2 and a molecular weight of 446.44 g/mol. Its IUPAC name is 2-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
• PubChem CID: 155862570
• Molecular Formula: C15H18F4N2O5S2
• Molecular Weight: 446.44 g/mol
• Exact Mass: 446.06
• IUPAC Name: 2-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
• SMILES: CCS(=O)(=O)N1CC2(CC(Oc3ncccc3F)CS2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C13H17FN2O3S2.C2HF3O2/c1-2-21(17,18)16-8-13(9-16)6-10(7-20-13)19-12-11(14)4-3-5-15-12;3-2(4,5)1(6)7/h3-5,10H,2,6-9H2,1H3;(H,6,7)
• InChIKey: AJBFTUVBFNZBIZ-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.44
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155862570) is 2-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CC2(CC(Oc3ncccc3F)CS2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The InChIKey is AJBFTUVBFNZBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S2.C2HF3O2/c1-2-21(17,18)16-8-13(9-16)6-10(7-20-13)19-12-11(14)4-3-5-15-12;3-2(4,5)1(6)7/h3-5,10H,2,6-9H2,1H3;(H,6,7).

What are the key properties of 2-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

2-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 446.44 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).