methyl 2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate

C24H23ClFNO4S — CID 86686897

IUPACmethyl 2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc(C2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c2cc(F)ccc2c1
InChIInChI=1S/C24H23ClFNO4S/c1-31-24(28)14-16-12-18-6-7-19(26)15-21(18)20(13-16)17-8-10-27(11-9-17)32(29,30)23-5-3-2-4-22(23)25/h2-7,12-13,15,17H,8-11,14H2,1H3
InChIKeyOYTYIAFWTGUTFY-UHFFFAOYSA-N
MW475.97 g/mol
LogP4.92
Rot. Bonds5

About methyl 2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate

methyl 2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate (PubChem CID 86686897) has the molecular formula C24H23ClFNO4S and a molecular weight of 475.97 g/mol. Its IUPAC name is methyl 2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate
PubChem CID86686897
Molecular FormulaC24H23ClFNO4S
Molecular Weight475.97 g/mol
Exact Mass475.10
IUPAC Namemethyl 2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc(C2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c2cc(F)ccc2c1
InChIInChI=1S/C24H23ClFNO4S/c1-31-24(28)14-16-12-18-6-7-19(26)15-21(18)20(13-16)17-8-10-27(11-9-17)32(29,30)23-5-3-2-4-22(23)25/h2-7,12-13,15,17H,8-11,14H2,1H3
InChIKeyOYTYIAFWTGUTFY-UHFFFAOYSA-N
XLogP4.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.97
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate (CID 86686897) is methyl 2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate is COC(=O)Cc1cc(C2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c2cc(F)ccc2c1.
What is the InChIKey of methyl 2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate?
The InChIKey is OYTYIAFWTGUTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFNO4S/c1-31-24(28)14-16-12-18-6-7-19(26)15-21(18)20(13-16)17-8-10-27(11-9-17)32(29,30)23-5-3-2-4-22(23)25/h2-7,12-13,15,17H,8-11,14H2,1H3.
What are the key properties of methyl 2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate?
methyl 2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate has a molecular weight of 475.97 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-fluoronaphthalen-2-yl]acetate is sourced from PubChem (CID 86686897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).