2-(4-methylphenyl)sulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C22H25F3N2O6S — CID 155869256

About 2-(4-methylphenyl)sulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

2-(4-methylphenyl)sulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155869256) has the molecular formula C22H25F3N2O6S and a molecular weight of 502.51 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(4-methylphenyl)sulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
• PubChem CID: 155869256
• Molecular Formula: C22H25F3N2O6S
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.14
• IUPAC Name: 2-(4-methylphenyl)sulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(S(=O)(=O)N2CC3(CC(OCc4cccnc4)CCO3)C2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H24N2O4S.C2HF3O2/c1-16-4-6-19(7-5-16)27(23,24)22-14-20(15-22)11-18(8-10-26-20)25-13-17-3-2-9-21-12-17;3-2(4,5)1(6)7/h2-7,9,12,18H,8,10-11,13-15H2,1H3;(H,6,7)
• InChIKey: VBCBMABMPSXJCE-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(4-methylphenyl)sulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155869256) is 2-(4-methylphenyl)sulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(4-methylphenyl)sulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)N2CC3(CC(OCc4cccnc4)CCO3)C2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(4-methylphenyl)sulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The InChIKey is VBCBMABMPSXJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S.C2HF3O2/c1-16-4-6-19(7-5-16)27(23,24)22-14-20(15-22)11-18(8-10-26-20)25-13-17-3-2-9-21-12-17;3-2(4,5)1(6)7/h2-7,9,12,18H,8,10-11,13-15H2,1H3;(H,6,7).

What are the key properties of 2-(4-methylphenyl)sulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

2-(4-methylphenyl)sulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 502.51 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylphenyl)sulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).