2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

C24H23ClFNO4S — CID 71604112

IUPAC2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C24H23ClFNO4S/c1-15-18(13-23(28)29)12-17-6-7-19(26)14-20(17)24(15)16-8-10-27(11-9-16)32(30,31)22-5-3-2-4-21(22)25/h2-7,12,14,16H,8-11,13H2,1H3,(H,28,29)
InChIKeyNVDVYLYYBDSMAG-UHFFFAOYSA-N
MW475.97 g/mol
LogP5.14
Rot. Bonds5

About 2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 71604112) has the molecular formula C24H23ClFNO4S and a molecular weight of 475.97 g/mol. Its IUPAC name is 2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
PubChem CID71604112
Molecular FormulaC24H23ClFNO4S
Molecular Weight475.97 g/mol
Exact Mass475.10
IUPAC Name2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C24H23ClFNO4S/c1-15-18(13-23(28)29)12-17-6-7-19(26)14-20(17)24(15)16-8-10-27(11-9-16)32(30,31)22-5-3-2-4-21(22)25/h2-7,12,14,16H,8-11,13H2,1H3,(H,28,29)
InChIKeyNVDVYLYYBDSMAG-UHFFFAOYSA-N
XLogP5.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.97
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (CID 71604112) is 2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(F)cc2c1C1CCN(S(=O)(=O)c2ccccc2Cl)CC1.
What is the InChIKey of 2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is NVDVYLYYBDSMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFNO4S/c1-15-18(13-23(28)29)12-17-6-7-19(26)14-20(17)24(15)16-8-10-27(11-9-16)32(30,31)22-5-3-2-4-21(22)25/h2-7,12,14,16H,8-11,13H2,1H3,(H,28,29).
What are the key properties of 2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 475.97 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71604112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).