1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid

C13H15F3N2O4S — CID 166530320

IUPAC1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESCN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1C(=O)O
InChIInChI=1S/C13H15F3N2O4S/c1-17-6-7-18(8-10(17)12(19)20)23(21,22)11-5-3-2-4-9(11)13(14,15)16/h2-5,10H,6-8H2,1H3,(H,19,20)
InChIKeyUHMSRVCFEQTKNV-UHFFFAOYSA-N
MW352.33 g/mol
LogP1.09
Rot. Bonds3

About 1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid

1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid (PubChem CID 166530320) has the molecular formula C13H15F3N2O4S and a molecular weight of 352.33 g/mol. Its IUPAC name is 1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
PubChem CID166530320
Molecular FormulaC13H15F3N2O4S
Molecular Weight352.33 g/mol
Exact Mass352.07
IUPAC Name1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESCN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1C(=O)O
InChIInChI=1S/C13H15F3N2O4S/c1-17-6-7-18(8-10(17)12(19)20)23(21,22)11-5-3-2-4-9(11)13(14,15)16/h2-5,10H,6-8H2,1H3,(H,19,20)
InChIKeyUHMSRVCFEQTKNV-UHFFFAOYSA-N
XLogP1.09
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 166530321
(3S,4S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 135116728
(3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol
CID 79410488
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327
4-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol
CID 103896734
1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 3854693
(2R)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 2384447
[(1S,2R)-2-methylcyclopropyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925234
3-bromo-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 80667317
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 43394304
4-(5-fluorothiophen-2-yl)sulfonyl-1-methylpiperazine-2-carboxylic acid
CID 166293292
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanol
CID 60956912

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid?
The IUPAC name of 1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid (CID 166530320) is 1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid is CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1C(=O)O.
What is the InChIKey of 1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid?
The InChIKey is UHMSRVCFEQTKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4S/c1-17-6-7-18(8-10(17)12(19)20)23(21,22)11-5-3-2-4-9(11)13(14,15)16/h2-5,10H,6-8H2,1H3,(H,19,20).
What are the key properties of 1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid?
1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid has a molecular weight of 352.33 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 166530320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).