2-cyclopropylsulfonyl-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C17H21F3N2O5S2 — CID 155863186

About 2-cyclopropylsulfonyl-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

2-cyclopropylsulfonyl-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155863186) has the molecular formula C17H21F3N2O5S2 and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-cyclopropylsulfonyl-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-cyclopropylsulfonyl-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
• PubChem CID: 155863186
• Molecular Formula: C17H21F3N2O5S2
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.08
• IUPAC Name: 2-cyclopropylsulfonyl-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CC2(CC(OCc3ccccn3)CS2)C1
• InChI: InChI=1S/C15H20N2O3S2.C2HF3O2/c18-22(19,14-4-5-14)17-10-15(11-17)7-13(9-21-15)20-8-12-3-1-2-6-16-12;3-2(4,5)1(6)7/h1-3,6,13-14H,4-5,7-11H2;(H,6,7)
• InChIKey: MJIFGMHPJVEKMM-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 96.80 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	454.49
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylsulfonyl-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-cyclopropylsulfonyl-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155863186) is 2-cyclopropylsulfonyl-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-cyclopropylsulfonyl-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-cyclopropylsulfonyl-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CC2(CC(OCc3ccccn3)CS2)C1.

What is the InChIKey of 2-cyclopropylsulfonyl-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The InChIKey is MJIFGMHPJVEKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S2.C2HF3O2/c18-22(19,14-4-5-14)17-10-15(11-17)7-13(9-21-15)20-8-12-3-1-2-6-16-12;3-2(4,5)1(6)7/h1-3,6,13-14H,4-5,7-11H2;(H,6,7).

What are the key properties of 2-cyclopropylsulfonyl-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

2-cyclopropylsulfonyl-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 454.49 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropylsulfonyl-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).