2-[4-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid

C23H20Cl2FNO4S — CID 71604110

IUPAC2-[4-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid
SMILESO=C(O)Cc1cc(C2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)c2cc(F)ccc2c1
InChIInChI=1S/C23H20Cl2FNO4S/c24-17-10-18(25)12-20(11-17)32(30,31)27-5-3-15(4-6-27)21-8-14(9-23(28)29)7-16-1-2-19(26)13-22(16)21/h1-2,7-8,10-13,15H,3-6,9H2,(H,28,29)
InChIKeyHBRZEDBLVAFGLF-UHFFFAOYSA-N
MW496.39 g/mol
LogP5.48
Rot. Bonds5

About 2-[4-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid

2-[4-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid (PubChem CID 71604110) has the molecular formula C23H20Cl2FNO4S and a molecular weight of 496.39 g/mol. Its IUPAC name is 2-[4-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid
PubChem CID71604110
Molecular FormulaC23H20Cl2FNO4S
Molecular Weight496.39 g/mol
Exact Mass495.05
IUPAC Name2-[4-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid
SMILESO=C(O)Cc1cc(C2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)c2cc(F)ccc2c1
InChIInChI=1S/C23H20Cl2FNO4S/c24-17-10-18(25)12-20(11-17)32(30,31)27-5-3-15(4-6-27)21-8-14(9-23(28)29)7-16-1-2-19(26)13-22(16)21/h1-2,7-8,10-13,15H,3-6,9H2,(H,28,29)
InChIKeyHBRZEDBLVAFGLF-UHFFFAOYSA-N
XLogP5.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.39
LogP ≤ 55.48
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-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
{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
{6-Fluoro-3-methyl-4-[4-(piperidine-1-sulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71711509
{4-[1-(3,5-Bis-trifluoromethyl-benzenesulfonyl)-piperidin-4-yl]-6-fluoro-naphthalen-2-yl}-acetic acid
CID 71604111

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid (CID 71604110) is 2-[4-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid is O=C(O)Cc1cc(C2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)c2cc(F)ccc2c1.
What is the InChIKey of 2-[4-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid?
The InChIKey is HBRZEDBLVAFGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FNO4S/c24-17-10-18(25)12-20(11-17)32(30,31)27-5-3-15(4-6-27)21-8-14(9-23(28)29)7-16-1-2-19(26)13-22(16)21/h1-2,7-8,10-13,15H,3-6,9H2,(H,28,29).
What are the key properties of 2-[4-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid?
2-[4-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid has a molecular weight of 496.39 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71604110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).