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

C12H13F3N2O4S — CID 90758636

IUPAC(2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESO=C(O)[C@H]1CNCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O4S/c13-12(14,15)8-1-3-9(4-2-8)22(20,21)17-6-5-16-7-10(17)11(18)19/h1-4,10,16H,5-7H2,(H,18,19)/t10-/m1/s1
InChIKeyGCRUVYKQBDOBSY-SNVBAGLBSA-N
MW338.31 g/mol
LogP0.75
Rot. Bonds3

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

(2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid (PubChem CID 90758636) has the molecular formula C12H13F3N2O4S and a molecular weight of 338.31 g/mol. Its IUPAC name is (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
PubChem CID90758636
Molecular FormulaC12H13F3N2O4S
Molecular Weight338.31 g/mol
Exact Mass338.05
IUPAC Name(2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESO=C(O)[C@H]1CNCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O4S/c13-12(14,15)8-1-3-9(4-2-8)22(20,21)17-6-5-16-7-10(17)11(18)19/h1-4,10,16H,5-7H2,(H,18,19)/t10-/m1/s1
InChIKeyGCRUVYKQBDOBSY-SNVBAGLBSA-N
XLogP0.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid?
The IUPAC name of (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid (CID 90758636) is (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid is O=C(O)[C@H]1CNCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid?
The InChIKey is GCRUVYKQBDOBSY-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13F3N2O4S/c13-12(14,15)8-1-3-9(4-2-8)22(20,21)17-6-5-16-7-10(17)11(18)19/h1-4,10,16H,5-7H2,(H,18,19)/t10-/m1/s1.
What are the key properties of (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid?
(2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid has a molecular weight of 338.31 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 90758636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).