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

C23H21ClFNO4S — CID 71604043

IUPAC2-[4-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid
SMILESO=C(O)Cc1cc(C2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c2cc(F)ccc2c1
InChIInChI=1S/C23H21ClFNO4S/c24-18-2-1-3-20(13-18)31(29,30)26-8-6-16(7-9-26)21-11-15(12-23(27)28)10-17-4-5-19(25)14-22(17)21/h1-5,10-11,13-14,16H,6-9,12H2,(H,27,28)
InChIKeyUSLDTFLWLWTNIJ-UHFFFAOYSA-N
MW461.94 g/mol
LogP4.83
Rot. Bonds5

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

2-[4-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid (PubChem CID 71604043) has the molecular formula C23H21ClFNO4S and a molecular weight of 461.94 g/mol. Its IUPAC name is 2-[4-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid
PubChem CID71604043
Molecular FormulaC23H21ClFNO4S
Molecular Weight461.94 g/mol
Exact Mass461.09
IUPAC Name2-[4-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid
SMILESO=C(O)Cc1cc(C2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c2cc(F)ccc2c1
InChIInChI=1S/C23H21ClFNO4S/c24-18-2-1-3-20(13-18)31(29,30)26-8-6-16(7-9-26)21-11-15(12-23(27)28)10-17-4-5-19(25)14-22(17)21/h1-5,10-11,13-14,16H,6-9,12H2,(H,27,28)
InChIKeyUSLDTFLWLWTNIJ-UHFFFAOYSA-N
XLogP4.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.94
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid with MolForge

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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-3-methyl-4-[4-(piperidine-1-sulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71711380
[6-Chloro-4-(4-diethylsulfamoyl-phenyl)-3-methyl-naphthalen-2-yl]-acetic acid
CID 71711381
{6-Fluoro-3-methyl-4-[4-(pyrrolidine-1-sulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71711508
{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-(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-[4-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid (CID 71604043) is 2-[4-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid is O=C(O)Cc1cc(C2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c2cc(F)ccc2c1.
What is the InChIKey of 2-[4-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid?
The InChIKey is USLDTFLWLWTNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO4S/c24-18-2-1-3-20(13-18)31(29,30)26-8-6-16(7-9-26)21-11-15(12-23(27)28)10-17-4-5-19(25)14-22(17)21/h1-5,10-11,13-14,16H,6-9,12H2,(H,27,28).
What are the key properties of 2-[4-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid?
2-[4-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid has a molecular weight of 461.94 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71604043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).