3-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-4-(trifluoromethyl)pyridine

C12H15F3N2O3S — CID 143128436

IUPAC3-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-4-(trifluoromethyl)pyridine
SMILESCOCC1CCCN1S(=O)(=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O3S/c1-20-8-9-3-2-6-17(9)21(18,19)11-7-16-5-4-10(11)12(13,14)15/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyXDJKZLNIEYHQAY-UHFFFAOYSA-N
MW324.32 g/mol
LogP1.90
Rot. Bonds4

About 3-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-4-(trifluoromethyl)pyridine

3-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-4-(trifluoromethyl)pyridine (PubChem CID 143128436) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is 3-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-4-(trifluoromethyl)pyridine
PubChem CID143128436
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Name3-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-4-(trifluoromethyl)pyridine
SMILESCOCC1CCCN1S(=O)(=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O3S/c1-20-8-9-3-2-6-17(9)21(18,19)11-7-16-5-4-10(11)12(13,14)15/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyXDJKZLNIEYHQAY-UHFFFAOYSA-N
XLogP1.90
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-4-(trifluoromethyl)pyridine?
The IUPAC name of 3-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-4-(trifluoromethyl)pyridine (CID 143128436) is 3-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-4-(trifluoromethyl)pyridine?
The canonical SMILES for 3-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-4-(trifluoromethyl)pyridine is COCC1CCCN1S(=O)(=O)c1cnccc1C(F)(F)F.
What is the InChIKey of 3-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-4-(trifluoromethyl)pyridine?
The InChIKey is XDJKZLNIEYHQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c1-20-8-9-3-2-6-17(9)21(18,19)11-7-16-5-4-10(11)12(13,14)15/h4-5,7,9H,2-3,6,8H2,1H3.
What are the key properties of 3-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-4-(trifluoromethyl)pyridine?
3-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-4-(trifluoromethyl)pyridine has a molecular weight of 324.32 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 143128436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).