2-(benzenesulfonyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C19H19F3N2O5S2 — CID 155831362

About 2-(benzenesulfonyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

2-(benzenesulfonyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155831362) has the molecular formula C19H19F3N2O5S2 and a molecular weight of 476.50 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(benzenesulfonyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
• PubChem CID: 155831362
• Molecular Formula: C19H19F3N2O5S2
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.07
• IUPAC Name: 2-(benzenesulfonyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)N1CC2(CC(Oc3cccnc3)CS2)C1
• InChI: InChI=1S/C17H18N2O3S2.C2HF3O2/c20-24(21,16-6-2-1-3-7-16)19-12-17(13-19)9-15(11-23-17)22-14-5-4-8-18-10-14;3-2(4,5)1(6)7/h1-8,10,15H,9,11-13H2;(H,6,7)
• InChIKey: FWAOQRPAYRWADM-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 96.80 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	476.50
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(benzenesulfonyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155831362) is 2-(benzenesulfonyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(benzenesulfonyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(benzenesulfonyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)N1CC2(CC(Oc3cccnc3)CS2)C1.

What is the InChIKey of 2-(benzenesulfonyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The InChIKey is FWAOQRPAYRWADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S2.C2HF3O2/c20-24(21,16-6-2-1-3-7-16)19-12-17(13-19)9-15(11-23-17)22-14-5-4-8-18-10-14;3-2(4,5)1(6)7/h1-8,10,15H,9,11-13H2;(H,6,7).

What are the key properties of 2-(benzenesulfonyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

2-(benzenesulfonyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 476.50 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzenesulfonyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).