2-benzyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropanoic acid

C20H23FN2O4S — CID 70004350

IUPAC2-benzyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23FN2O4S/c21-18-6-8-19(9-7-18)22-10-12-23(13-11-22)28(26,27)15-17(20(24)25)14-16-4-2-1-3-5-16/h1-9,17H,10-15H2,(H,24,25)
InChIKeyUJEKNTDGHAODHP-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.22
Rot. Bonds7

About 2-benzyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropanoic acid

2-benzyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropanoic acid (PubChem CID 70004350) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-benzyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropanoic acid
PubChem CID70004350
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC Name2-benzyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23FN2O4S/c21-18-6-8-19(9-7-18)22-10-12-23(13-11-22)28(26,27)15-17(20(24)25)14-16-4-2-1-3-5-16/h1-9,17H,10-15H2,(H,24,25)
InChIKeyUJEKNTDGHAODHP-UHFFFAOYSA-N
XLogP2.22
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropanoic acid?
The IUPAC name of 2-benzyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropanoic acid (CID 70004350) is 2-benzyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropanoic acid.
What is the SMILES notation for 2-benzyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropanoic acid?
The canonical SMILES for 2-benzyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropanoic acid is O=C(O)C(Cc1ccccc1)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-benzyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropanoic acid?
The InChIKey is UJEKNTDGHAODHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c21-18-6-8-19(9-7-18)22-10-12-23(13-11-22)28(26,27)15-17(20(24)25)14-16-4-2-1-3-5-16/h1-9,17H,10-15H2,(H,24,25).
What are the key properties of 2-benzyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropanoic acid?
2-benzyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropanoic acid has a molecular weight of 406.48 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropanoic acid is sourced from PubChem (CID 70004350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).