2-[6-chloro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid

C24H24ClNO4S — CID 71711380

IUPAC2-[6-chloro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C24H24ClNO4S/c1-16-19(14-23(27)28)13-18-5-8-20(25)15-22(18)24(16)17-6-9-21(10-7-17)31(29,30)26-11-3-2-4-12-26/h5-10,13,15H,2-4,11-12,14H2,1H3,(H,27,28)
InChIKeyAUUFENDKQYKJBW-UHFFFAOYSA-N
MW457.98 g/mol
LogP5.27
Rot. Bonds5

About 2-[6-chloro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid

2-[6-chloro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid (PubChem CID 71711380) has the molecular formula C24H24ClNO4S and a molecular weight of 457.98 g/mol. Its IUPAC name is 2-[6-chloro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid
PubChem CID71711380
Molecular FormulaC24H24ClNO4S
Molecular Weight457.98 g/mol
Exact Mass457.11
IUPAC Name2-[6-chloro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C24H24ClNO4S/c1-16-19(14-23(27)28)13-18-5-8-20(25)15-22(18)24(16)17-6-9-21(10-7-17)31(29,30)26-11-3-2-4-12-26/h5-10,13,15H,2-4,11-12,14H2,1H3,(H,27,28)
InChIKeyAUUFENDKQYKJBW-UHFFFAOYSA-N
XLogP5.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.98
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

{6-Chloro-3-methyl-4-[4-(pyrrolidine-1-sulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71680626
[6-Chloro-4-(4-diethylsulfamoyl-phenyl)-3-methyl-naphthalen-2-yl]-acetic acid
CID 71711381
{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
{6-Fluoro-4-[1-(toluene-4-sulfonyl)-piperidin-4-yl]-naphthalen-2-yl}-acetic acid
CID 71603976
{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
2-[6-Chloro-4-[4-(cyclohexylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid
CID 71711327
[4-(4-Benzylsulfamoyl-phenyl)-6-chloro-3-methyl-naphthalen-2-yl]-acetic acid
CID 71711384

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-chloro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid (CID 71711380) is 2-[6-chloro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-[6-chloro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid?
The InChIKey is AUUFENDKQYKJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO4S/c1-16-19(14-23(27)28)13-18-5-8-20(25)15-22(18)24(16)17-6-9-21(10-7-17)31(29,30)26-11-3-2-4-12-26/h5-10,13,15H,2-4,11-12,14H2,1H3,(H,27,28).
What are the key properties of 2-[6-chloro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid?
2-[6-chloro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid has a molecular weight of 457.98 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-methyl-4-(4-piperidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid is sourced from PubChem (CID 71711380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).