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

C20H22FNO4S — CID 24863091

IUPAC2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid
SMILESCc1c(CC(=O)O)cccc1C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C20H22FNO4S/c1-14-15(12-20(23)24)4-2-6-19(14)16-5-3-11-22(13-16)27(25,26)18-9-7-17(21)8-10-18/h2,4,6-10,16H,3,5,11-13H2,1H3,(H,23,24)
InChIKeyMDBYLABEIGFTMV-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.33
Rot. Bonds5

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

2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid (PubChem CID 24863091) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid
PubChem CID24863091
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Name2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid
SMILESCc1c(CC(=O)O)cccc1C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C20H22FNO4S/c1-14-15(12-20(23)24)4-2-6-19(14)16-5-3-11-22(13-16)27(25,26)18-9-7-17(21)8-10-18/h2,4,6-10,16H,3,5,11-13H2,1H3,(H,23,24)
InChIKeyMDBYLABEIGFTMV-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-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid?
The IUPAC name of 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid (CID 24863091) is 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid is Cc1c(CC(=O)O)cccc1C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid?
The InChIKey is MDBYLABEIGFTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-14-15(12-20(23)24)4-2-6-19(14)16-5-3-11-22(13-16)27(25,26)18-9-7-17(21)8-10-18/h2,4,6-10,16H,3,5,11-13H2,1H3,(H,23,24).
What are the key properties of 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid?
2-[3-[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-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylphenyl]acetic acid is sourced from PubChem (CID 24863091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).