2-propylsulfonyl-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

C17H23F3N2O7S2 — CID 155859813

About 2-propylsulfonyl-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

2-propylsulfonyl-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155859813) has the molecular formula C17H23F3N2O7S2 and a molecular weight of 488.51 g/mol. Its IUPAC name is 2-propylsulfonyl-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-propylsulfonyl-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
• PubChem CID: 155859813
• Molecular Formula: C17H23F3N2O7S2
• Molecular Weight: 488.51 g/mol
• Exact Mass: 488.09
• IUPAC Name: 2-propylsulfonyl-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
• SMILES: CCCS(=O)(=O)N1CC2(C1)C(COc1ccccn1)CCS2(=O)=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H22N2O5S2.C2HF3O2/c1-2-8-24(20,21)17-11-15(12-17)13(6-9-23(15,18)19)10-22-14-5-3-4-7-16-14;3-2(4,5)1(6)7/h3-5,7,13H,2,6,8-12H2,1H3;(H,6,7)
• InChIKey: MWAUDCXILZEEKR-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 130.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.51
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfonyl-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-propylsulfonyl-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (CID 155859813) is 2-propylsulfonyl-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-propylsulfonyl-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-propylsulfonyl-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is CCCS(=O)(=O)N1CC2(C1)C(COc1ccccn1)CCS2(=O)=O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-propylsulfonyl-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?

The InChIKey is MWAUDCXILZEEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S2.C2HF3O2/c1-2-8-24(20,21)17-11-15(12-17)13(6-9-23(15,18)19)10-22-14-5-3-4-7-16-14;3-2(4,5)1(6)7/h3-5,7,13H,2,6,8-12H2,1H3;(H,6,7).

What are the key properties of 2-propylsulfonyl-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?

2-propylsulfonyl-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 488.51 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propylsulfonyl-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155859813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).