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

C14H15F3N2O5S — CID 166530321

IUPAC1-acetyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1C(=O)O
InChIInChI=1S/C14H15F3N2O5S/c1-9(20)19-7-6-18(8-11(19)13(21)22)25(23,24)12-5-3-2-4-10(12)14(15,16)17/h2-5,11H,6-8H2,1H3,(H,21,22)
InChIKeyUTYLEMJPCLYGTP-UHFFFAOYSA-N
MW380.34 g/mol
LogP1.01
Rot. Bonds3

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

1-acetyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid (PubChem CID 166530321) has the molecular formula C14H15F3N2O5S and a molecular weight of 380.34 g/mol. Its IUPAC name is 1-acetyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
PubChem CID166530321
Molecular FormulaC14H15F3N2O5S
Molecular Weight380.34 g/mol
Exact Mass380.07
IUPAC Name1-acetyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1C(=O)O
InChIInChI=1S/C14H15F3N2O5S/c1-9(20)19-7-6-18(8-11(19)13(21)22)25(23,24)12-5-3-2-4-10(12)14(15,16)17/h2-5,11H,6-8H2,1H3,(H,21,22)
InChIKeyUTYLEMJPCLYGTP-UHFFFAOYSA-N
XLogP1.01
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 166530320
(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
3-bromo-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 80667317
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 43394304
[(1S,2R)-2-methylcyclopropyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925234
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanol
CID 60956912
N-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride
CID 119980070

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid?
The IUPAC name of 1-acetyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid (CID 166530321) is 1-acetyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-acetyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-acetyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid is CC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1C(=O)O.
What is the InChIKey of 1-acetyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid?
The InChIKey is UTYLEMJPCLYGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O5S/c1-9(20)19-7-6-18(8-11(19)13(21)22)25(23,24)12-5-3-2-4-10(12)14(15,16)17/h2-5,11H,6-8H2,1H3,(H,21,22).
What are the key properties of 1-acetyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid?
1-acetyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid has a molecular weight of 380.34 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 166530321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).