2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenoxy]acetic acid

C19H19F3N2O5S — CID 11604690

IUPAC2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenoxy]acetic acid
SMILESO=C(O)COc1cccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C19H19F3N2O5S/c20-19(21,22)14-4-6-15(7-5-14)23-8-10-24(11-9-23)30(27,28)17-3-1-2-16(12-17)29-13-18(25)26/h1-7,12H,8-11,13H2,(H,25,26)
InChIKeyQGOSNIGGBAQPCY-UHFFFAOYSA-N
MW444.43 g/mol
LogP2.68
Rot. Bonds6

About 2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenoxy]acetic acid

2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenoxy]acetic acid (PubChem CID 11604690) has the molecular formula C19H19F3N2O5S and a molecular weight of 444.43 g/mol. Its IUPAC name is 2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenoxy]acetic acid
PubChem CID11604690
Molecular FormulaC19H19F3N2O5S
Molecular Weight444.43 g/mol
Exact Mass444.10
IUPAC Name2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenoxy]acetic acid
SMILESO=C(O)COc1cccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C19H19F3N2O5S/c20-19(21,22)14-4-6-15(7-5-14)23-8-10-24(11-9-23)30(27,28)17-3-1-2-16(12-17)29-13-18(25)26/h1-7,12H,8-11,13H2,(H,25,26)
InChIKeyQGOSNIGGBAQPCY-UHFFFAOYSA-N
XLogP2.68
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenoxy]acetic acid?
The IUPAC name of 2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenoxy]acetic acid (CID 11604690) is 2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenoxy]acetic acid.
What is the SMILES notation for 2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenoxy]acetic acid?
The canonical SMILES for 2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenoxy]acetic acid is O=C(O)COc1cccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenoxy]acetic acid?
The InChIKey is QGOSNIGGBAQPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O5S/c20-19(21,22)14-4-6-15(7-5-14)23-8-10-24(11-9-23)30(27,28)17-3-1-2-16(12-17)29-13-18(25)26/h1-7,12H,8-11,13H2,(H,25,26).
What are the key properties of 2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenoxy]acetic acid?
2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenoxy]acetic acid has a molecular weight of 444.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenoxy]acetic acid is sourced from PubChem (CID 11604690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).