2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzoic acid

C19H17F3N2O5S — CID 2119257

IUPAC2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H17F3N2O5S/c20-19(21,22)13-4-3-5-14(12-13)30(28,29)24-10-8-23(9-11-24)17(25)15-6-1-2-7-16(15)18(26)27/h1-7,12H,8-11H2,(H,26,27)
InChIKeyLGOWMXLXKNCIFS-UHFFFAOYSA-N
MW442.42 g/mol
LogP2.55
Rot. Bonds4

About 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzoic acid

2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzoic acid (PubChem CID 2119257) has the molecular formula C19H17F3N2O5S and a molecular weight of 442.42 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzoic acid
PubChem CID2119257
Molecular FormulaC19H17F3N2O5S
Molecular Weight442.42 g/mol
Exact Mass442.08
IUPAC Name2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H17F3N2O5S/c20-19(21,22)13-4-3-5-14(12-13)30(28,29)24-10-8-23(9-11-24)17(25)15-6-1-2-7-16(15)18(26)27/h1-7,12H,8-11H2,(H,26,27)
InChIKeyLGOWMXLXKNCIFS-UHFFFAOYSA-N
XLogP2.55
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzoic acid?
The IUPAC name of 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzoic acid (CID 2119257) is 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzoic acid is O=C(O)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzoic acid?
The InChIKey is LGOWMXLXKNCIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O5S/c20-19(21,22)13-4-3-5-14(12-13)30(28,29)24-10-8-23(9-11-24)17(25)15-6-1-2-7-16(15)18(26)27/h1-7,12H,8-11H2,(H,26,27).
What are the key properties of 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzoic acid?
2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzoic acid has a molecular weight of 442.42 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 2119257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).