8-(3,5-dimethylphenyl)sulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C26H33F3N2O6S — CID 155861400

About 8-(3,5-dimethylphenyl)sulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-(3,5-dimethylphenyl)sulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155861400) has the molecular formula C26H33F3N2O6S and a molecular weight of 558.62 g/mol. Its IUPAC name is 8-(3,5-dimethylphenyl)sulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-(3,5-dimethylphenyl)sulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
• PubChem CID: 155861400
• Molecular Formula: C26H33F3N2O6S
• Molecular Weight: 558.62 g/mol
• Exact Mass: 558.20
• IUPAC Name: 8-(3,5-dimethylphenyl)sulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(C)cc(S(=O)(=O)N2CCC3(CC2)OCCC3CCOCc2ccccn2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H32N2O4S.C2HF3O2/c1-19-15-20(2)17-23(16-19)31(27,28)26-11-8-24(9-12-26)21(7-14-30-24)6-13-29-18-22-5-3-4-10-25-22;3-2(4,5)1(6)7/h3-5,10,15-17,21H,6-9,11-14,18H2,1-2H3;(H,6,7)
• InChIKey: DKPISYWKINIQAO-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.62
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethylphenyl)sulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The IUPAC name of 8-(3,5-dimethylphenyl)sulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155861400) is 8-(3,5-dimethylphenyl)sulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 8-(3,5-dimethylphenyl)sulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 8-(3,5-dimethylphenyl)sulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cc1cc(C)cc(S(=O)(=O)N2CCC3(CC2)OCCC3CCOCc2ccccn2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 8-(3,5-dimethylphenyl)sulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The InChIKey is DKPISYWKINIQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S.C2HF3O2/c1-19-15-20(2)17-23(16-19)31(27,28)26-11-8-24(9-12-26)21(7-14-30-24)6-13-29-18-22-5-3-4-10-25-22;3-2(4,5)1(6)7/h3-5,10,15-17,21H,6-9,11-14,18H2,1-2H3;(H,6,7).

What are the key properties of 8-(3,5-dimethylphenyl)sulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

8-(3,5-dimethylphenyl)sulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 558.62 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3,5-dimethylphenyl)sulfonyl-4-[2-(pyridin-2-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).