8-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

C13H16F3N3O5S2 — CID 131669160

IUPAC8-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCc1ccnc(OCC2CCS(=O)(=O)C23CN(S(=O)(=O)C(F)(F)F)C3)n1
InChIInChI=1S/C13H16F3N3O5S2/c1-9-2-4-17-11(18-9)24-6-10-3-5-25(20,21)12(10)7-19(8-12)26(22,23)13(14,15)16/h2,4,10H,3,5-8H2,1H3
InChIKeyGWQWCECIJIFNQK-UHFFFAOYSA-N
MW415.42 g/mol
LogP0.50
Rot. Bonds4

About 8-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

8-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (PubChem CID 131669160) has the molecular formula C13H16F3N3O5S2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 8-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.

Molecular Properties

Compound Name8-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
PubChem CID131669160
Molecular FormulaC13H16F3N3O5S2
Molecular Weight415.42 g/mol
Exact Mass415.05
IUPAC Name8-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCc1ccnc(OCC2CCS(=O)(=O)C23CN(S(=O)(=O)C(F)(F)F)C3)n1
InChIInChI=1S/C13H16F3N3O5S2/c1-9-2-4-17-11(18-9)24-6-10-3-5-25(20,21)12(10)7-19(8-12)26(22,23)13(14,15)16/h2,4,10H,3,5-8H2,1H3
InChIKeyGWQWCECIJIFNQK-UHFFFAOYSA-N
XLogP0.50
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The IUPAC name of 8-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (CID 131669160) is 8-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.
What is the SMILES notation for 8-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The canonical SMILES for 8-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is Cc1ccnc(OCC2CCS(=O)(=O)C23CN(S(=O)(=O)C(F)(F)F)C3)n1.
What is the InChIKey of 8-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The InChIKey is GWQWCECIJIFNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O5S2/c1-9-2-4-17-11(18-9)24-6-10-3-5-25(20,21)12(10)7-19(8-12)26(22,23)13(14,15)16/h2,4,10H,3,5-8H2,1H3.
What are the key properties of 8-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
8-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide has a molecular weight of 415.42 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(trifluoromethylsulfonyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is sourced from PubChem (CID 131669160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).