1-[1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]ethanamine

C12H20F2N4O2S — CID 120709130

IUPAC1-[1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]ethanamine
SMILESCC(N)C1CCN(S(=O)(=O)c2cnn(CC(F)F)c2)CC1
InChIInChI=1S/C12H20F2N4O2S/c1-9(15)10-2-4-18(5-3-10)21(19,20)11-6-16-17(7-11)8-12(13)14/h6-7,9-10,12H,2-5,8,15H2,1H3
InChIKeyJOIJBAFZEVAJKO-UHFFFAOYSA-N
MW322.38 g/mol
LogP0.90
Rot. Bonds5

About 1-[1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]ethanamine

1-[1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]ethanamine (PubChem CID 120709130) has the molecular formula C12H20F2N4O2S and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-[1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]ethanamine
PubChem CID120709130
Molecular FormulaC12H20F2N4O2S
Molecular Weight322.38 g/mol
Exact Mass322.13
IUPAC Name1-[1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]ethanamine
SMILESCC(N)C1CCN(S(=O)(=O)c2cnn(CC(F)F)c2)CC1
InChIInChI=1S/C12H20F2N4O2S/c1-9(15)10-2-4-18(5-3-10)21(19,20)11-6-16-17(7-11)8-12(13)14/h6-7,9-10,12H,2-5,8,15H2,1H3
InChIKeyJOIJBAFZEVAJKO-UHFFFAOYSA-N
XLogP0.90
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]ethanamine?
The IUPAC name of 1-[1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]ethanamine (CID 120709130) is 1-[1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]ethanamine?
The canonical SMILES for 1-[1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]ethanamine is CC(N)C1CCN(S(=O)(=O)c2cnn(CC(F)F)c2)CC1.
What is the InChIKey of 1-[1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]ethanamine?
The InChIKey is JOIJBAFZEVAJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N4O2S/c1-9(15)10-2-4-18(5-3-10)21(19,20)11-6-16-17(7-11)8-12(13)14/h6-7,9-10,12H,2-5,8,15H2,1H3.
What are the key properties of 1-[1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]ethanamine?
1-[1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]ethanamine has a molecular weight of 322.38 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]ethanamine is sourced from PubChem (CID 120709130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).