(2S)-2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]piperazine

C12H16F3N3O3S — CID 164636954

IUPAC(2S)-2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]piperazine
SMILESC[C@H]1CNCCN1S(=O)(=O)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C12H16F3N3O3S/c1-9-6-16-4-5-18(9)22(19,20)10-2-3-11(17-7-10)21-8-12(13,14)15/h2-3,7,9,16H,4-6,8H2,1H3/t9-/m0/s1
InChIKeyJADUVQQARCXTQK-VIFPVBQESA-N
MW339.34 g/mol
LogP1.01
Rot. Bonds4

About (2S)-2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]piperazine

(2S)-2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]piperazine (PubChem CID 164636954) has the molecular formula C12H16F3N3O3S and a molecular weight of 339.34 g/mol. Its IUPAC name is (2S)-2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]piperazine.

Molecular Properties

Compound Name(2S)-2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]piperazine
PubChem CID164636954
Molecular FormulaC12H16F3N3O3S
Molecular Weight339.34 g/mol
Exact Mass339.09
IUPAC Name(2S)-2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]piperazine
SMILESC[C@H]1CNCCN1S(=O)(=O)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C12H16F3N3O3S/c1-9-6-16-4-5-18(9)22(19,20)10-2-3-11(17-7-10)21-8-12(13,14)15/h2-3,7,9,16H,4-6,8H2,1H3/t9-/m0/s1
InChIKeyJADUVQQARCXTQK-VIFPVBQESA-N
XLogP1.01
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]piperazine?
The IUPAC name of (2S)-2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]piperazine (CID 164636954) is (2S)-2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]piperazine.
What is the SMILES notation for (2S)-2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]piperazine?
The canonical SMILES for (2S)-2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]piperazine is C[C@H]1CNCCN1S(=O)(=O)c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of (2S)-2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]piperazine?
The InChIKey is JADUVQQARCXTQK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16F3N3O3S/c1-9-6-16-4-5-18(9)22(19,20)10-2-3-11(17-7-10)21-8-12(13,14)15/h2-3,7,9,16H,4-6,8H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]piperazine?
(2S)-2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]piperazine has a molecular weight of 339.34 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]piperazine is sourced from PubChem (CID 164636954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).