3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid

C17H17FN2O4S — CID 3865561

IUPAC3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C17H17FN2O4S/c18-14-4-6-15(7-5-14)19-8-10-20(11-9-19)25(23,24)16-3-1-2-13(12-16)17(21)22/h1-7,12H,8-11H2,(H,21,22)
InChIKeyARVDWLWJSODXRD-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.03
Rot. Bonds4

About 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid

3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid (PubChem CID 3865561) has the molecular formula C17H17FN2O4S and a molecular weight of 364.40 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid
PubChem CID3865561
Molecular FormulaC17H17FN2O4S
Molecular Weight364.40 g/mol
Exact Mass364.09
IUPAC Name3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C17H17FN2O4S/c18-14-4-6-15(7-5-14)19-8-10-20(11-9-19)25(23,24)16-3-1-2-13(12-16)17(21)22/h1-7,12H,8-11H2,(H,21,22)
InChIKeyARVDWLWJSODXRD-UHFFFAOYSA-N
XLogP2.03
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid (CID 3865561) is 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid?
The InChIKey is ARVDWLWJSODXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4S/c18-14-4-6-15(7-5-14)19-8-10-20(11-9-19)25(23,24)16-3-1-2-13(12-16)17(21)22/h1-7,12H,8-11H2,(H,21,22).
What are the key properties of 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid?
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid has a molecular weight of 364.40 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 3865561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).