4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylic acid

C13H15F3N2O4S — CID 123521313

IUPAC4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylic acid
SMILESCc1ccc(C(F)(F)F)cc1S(=O)(=O)N1CCN(C(=O)O)CC1
InChIInChI=1S/C13H15F3N2O4S/c1-9-2-3-10(13(14,15)16)8-11(9)23(21,22)18-6-4-17(5-7-18)12(19)20/h2-3,8H,4-7H2,1H3,(H,19,20)
InChIKeyLCADBYUPYXRZNM-UHFFFAOYSA-N
MW352.33 g/mol
LogP2.00
Rot. Bonds2

About 4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylic acid

4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylic acid (PubChem CID 123521313) has the molecular formula C13H15F3N2O4S and a molecular weight of 352.33 g/mol. Its IUPAC name is 4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylic acid
PubChem CID123521313
Molecular FormulaC13H15F3N2O4S
Molecular Weight352.33 g/mol
Exact Mass352.07
IUPAC Name4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylic acid
SMILESCc1ccc(C(F)(F)F)cc1S(=O)(=O)N1CCN(C(=O)O)CC1
InChIInChI=1S/C13H15F3N2O4S/c1-9-2-3-10(13(14,15)16)8-11(9)23(21,22)18-6-4-17(5-7-18)12(19)20/h2-3,8H,4-7H2,1H3,(H,19,20)
InChIKeyLCADBYUPYXRZNM-UHFFFAOYSA-N
XLogP2.00
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylic acid (CID 123521313) is 4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylic acid is Cc1ccc(C(F)(F)F)cc1S(=O)(=O)N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylic acid?
The InChIKey is LCADBYUPYXRZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4S/c1-9-2-3-10(13(14,15)16)8-11(9)23(21,22)18-6-4-17(5-7-18)12(19)20/h2-3,8H,4-7H2,1H3,(H,19,20).
What are the key properties of 4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylic acid?
4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylic acid has a molecular weight of 352.33 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylic acid is sourced from PubChem (CID 123521313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).