2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

C24H24FNO4S — CID 134839987

IUPAC2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C24H24FNO4S/c1-16-19(14-23(27)28)13-18-7-8-20(25)15-22(18)24(16)17-9-11-26(12-10-17)31(29,30)21-5-3-2-4-6-21/h2-8,13,15,17H,9-12,14H2,1H3,(H,27,28)
InChIKeyKZUNNOMIEJCMSE-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.48
Rot. Bonds5

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

2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 134839987) has the molecular formula C24H24FNO4S and a molecular weight of 441.52 g/mol. Its IUPAC name is 2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
PubChem CID134839987
Molecular FormulaC24H24FNO4S
Molecular Weight441.52 g/mol
Exact Mass441.14
IUPAC Name2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C24H24FNO4S/c1-16-19(14-23(27)28)13-18-7-8-20(25)15-22(18)24(16)17-9-11-26(12-10-17)31(29,30)21-5-3-2-4-6-21/h2-8,13,15,17H,9-12,14H2,1H3,(H,27,28)
InChIKeyKZUNNOMIEJCMSE-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

Analyze 2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (CID 134839987) is 2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(F)cc2c1C1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is KZUNNOMIEJCMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO4S/c1-16-19(14-23(27)28)13-18-7-8-20(25)15-22(18)24(16)17-9-11-26(12-10-17)31(29,30)21-5-3-2-4-6-21/h2-8,13,15,17H,9-12,14H2,1H3,(H,27,28).
What are the key properties of 2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
2-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-3-methylnaphthalen-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-[4-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 134839987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).