2-[5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid

C20H22FNO4S — CID 24863260

IUPAC2-[5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid
SMILESCc1ccc(C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1CC(=O)O
InChIInChI=1S/C20H22FNO4S/c1-14-4-5-15(11-17(14)12-20(23)24)16-3-2-10-22(13-16)27(25,26)19-8-6-18(21)7-9-19/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,23,24)
InChIKeyACTRGCCUYDTXKR-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.33
Rot. Bonds5

About 2-[5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid

2-[5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid (PubChem CID 24863260) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is 2-[5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid
PubChem CID24863260
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Name2-[5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid
SMILESCc1ccc(C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1CC(=O)O
InChIInChI=1S/C20H22FNO4S/c1-14-4-5-15(11-17(14)12-20(23)24)16-3-2-10-22(13-16)27(25,26)19-8-6-18(21)7-9-19/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,23,24)
InChIKeyACTRGCCUYDTXKR-UHFFFAOYSA-N
XLogP3.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid?
The IUPAC name of 2-[5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid (CID 24863260) is 2-[5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid is Cc1ccc(C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1CC(=O)O.
What is the InChIKey of 2-[5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid?
The InChIKey is ACTRGCCUYDTXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-14-4-5-15(11-17(14)12-20(23)24)16-3-2-10-22(13-16)27(25,26)19-8-6-18(21)7-9-19/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,23,24).
What are the key properties of 2-[5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid?
2-[5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid has a molecular weight of 391.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid is sourced from PubChem (CID 24863260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).