2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylphenyl]acetic acid

C20H23FN2O4S — CID 11625610

IUPAC2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)cc1S(=O)(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H23FN2O4S/c1-15-2-3-17(13-20(24)25)12-19(15)28(26,27)23-10-8-22(9-11-23)14-16-4-6-18(21)7-5-16/h2-7,12H,8-11,13-14H2,1H3,(H,24,25)
InChIKeyPNPDZPFEPFKEDK-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.27
Rot. Bonds6

About 2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylphenyl]acetic acid

2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylphenyl]acetic acid (PubChem CID 11625610) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylphenyl]acetic acid
PubChem CID11625610
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC Name2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)cc1S(=O)(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H23FN2O4S/c1-15-2-3-17(13-20(24)25)12-19(15)28(26,27)23-10-8-22(9-11-23)14-16-4-6-18(21)7-5-16/h2-7,12H,8-11,13-14H2,1H3,(H,24,25)
InChIKeyPNPDZPFEPFKEDK-UHFFFAOYSA-N
XLogP2.27
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylphenyl]acetic acid?
The IUPAC name of 2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylphenyl]acetic acid (CID 11625610) is 2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylphenyl]acetic acid is Cc1ccc(CC(=O)O)cc1S(=O)(=O)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylphenyl]acetic acid?
The InChIKey is PNPDZPFEPFKEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c1-15-2-3-17(13-20(24)25)12-19(15)28(26,27)23-10-8-22(9-11-23)14-16-4-6-18(21)7-5-16/h2-7,12H,8-11,13-14H2,1H3,(H,24,25).
What are the key properties of 2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylphenyl]acetic acid?
2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylphenyl]acetic acid has a molecular weight of 406.48 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methylphenyl]acetic acid is sourced from PubChem (CID 11625610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).