2-[6-fluoro-4-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]naphthalen-2-yl]acetic acid

C24H24FNO4S — CID 71603976

IUPAC2-[6-fluoro-4-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]naphthalen-2-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(c3cc(CC(=O)O)cc4ccc(F)cc34)CC2)cc1
InChIInChI=1S/C24H24FNO4S/c1-16-2-6-21(7-3-16)31(29,30)26-10-8-18(9-11-26)22-13-17(14-24(27)28)12-19-4-5-20(25)15-23(19)22/h2-7,12-13,15,18H,8-11,14H2,1H3,(H,27,28)
InChIKeyBMFNCADIGSOVGK-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.48
Rot. Bonds5

About 2-[6-fluoro-4-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]naphthalen-2-yl]acetic acid

2-[6-fluoro-4-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]naphthalen-2-yl]acetic acid (PubChem CID 71603976) has the molecular formula C24H24FNO4S and a molecular weight of 441.52 g/mol. Its IUPAC name is 2-[6-fluoro-4-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-4-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]naphthalen-2-yl]acetic acid
PubChem CID71603976
Molecular FormulaC24H24FNO4S
Molecular Weight441.52 g/mol
Exact Mass441.14
IUPAC Name2-[6-fluoro-4-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]naphthalen-2-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(c3cc(CC(=O)O)cc4ccc(F)cc34)CC2)cc1
InChIInChI=1S/C24H24FNO4S/c1-16-2-6-21(7-3-16)31(29,30)26-10-8-18(9-11-26)22-13-17(14-24(27)28)12-19-4-5-20(25)15-23(19)22/h2-7,12-13,15,18H,8-11,14H2,1H3,(H,27,28)
InChIKeyBMFNCADIGSOVGK-UHFFFAOYSA-N
XLogP4.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Anthracen-2-ylsulfonylpiperidine-3-carboxylic acid
CID 71451741
{6-Chloro-3-methyl-4-[4-(piperidine-1-sulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71711380
{6-Fluoro-3-methyl-4-[4-(pyrrolidine-1-sulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71711508
2-[4-[4-(Benzylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 71711577
{4-[1-(2-Chloro-benzenesulfonyl)-piperidin-4-yl]-6-fluoro-naphthalen-2-yl}-acetic acid
CID 71572193
[4-(1-Benzenesulfonyl-piperidin-4-yl)-6-fluoro-naphthalen-2-yl]-acetic acid
CID 71603975
{4-[1-(3-Chloro-benzenesulfonyl)-piperidin-4-yl]-6-fluoro-naphthalen-2-yl}-acetic acid
CID 71604043
{4-[1-(4-Chloro-benzenesulfonyl)-piperidin-4-yl]-6-fluoro-naphthalen-2-yl}-acetic acid
CID 71604044
{4-[1-(2,5-Dichloro-benzenesulfonyl)-piperidin-4-yl]-6-fluoro-naphthalen-2-yl}-acetic acid
CID 71604108
{4-[1-(2,4-Dichloro-benzenesulfonyl)-piperidin-4-yl]-6-fluoro-naphthalen-2-yl}-acetic acid
CID 71604109
{4-[1-(3,5-Dichloro-benzenesulfonyl)-piperidin-4-yl]-6-fluoro-naphthalen-2-yl}-acetic acid
CID 71604110
{6-Fluoro-3-methyl-4-[4-(piperidine-1-sulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71711509

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-4-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-4-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]naphthalen-2-yl]acetic acid (CID 71603976) is 2-[6-fluoro-4-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-4-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-4-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]naphthalen-2-yl]acetic acid is Cc1ccc(S(=O)(=O)N2CCC(c3cc(CC(=O)O)cc4ccc(F)cc34)CC2)cc1.
What is the InChIKey of 2-[6-fluoro-4-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]naphthalen-2-yl]acetic acid?
The InChIKey is BMFNCADIGSOVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO4S/c1-16-2-6-21(7-3-16)31(29,30)26-10-8-18(9-11-26)22-13-17(14-24(27)28)12-19-4-5-20(25)15-23(19)22/h2-7,12-13,15,18H,8-11,14H2,1H3,(H,27,28).
What are the key properties of 2-[6-fluoro-4-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]naphthalen-2-yl]acetic acid?
2-[6-fluoro-4-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]naphthalen-2-yl]acetic acid has a molecular weight of 441.52 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-4-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]naphthalen-2-yl]acetic acid is sourced from PubChem (CID 71603976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).