4-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]oxy-6-methylpyran-2-one

C18H20FNO5S — CID 90629231

IUPAC4-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CCN(S(=O)(=O)Cc3cccc(F)c3)CC2)cc(=O)o1
InChIInChI=1S/C18H20FNO5S/c1-13-9-17(11-18(21)24-13)25-16-5-7-20(8-6-16)26(22,23)12-14-3-2-4-15(19)10-14/h2-4,9-11,16H,5-8,12H2,1H3
InChIKeyQLADUPQTKBCPAQ-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.46
Rot. Bonds5

About 4-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]oxy-6-methylpyran-2-one

4-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]oxy-6-methylpyran-2-one (PubChem CID 90629231) has the molecular formula C18H20FNO5S and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]oxy-6-methylpyran-2-one.

Molecular Properties

Compound Name4-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]oxy-6-methylpyran-2-one
PubChem CID90629231
Molecular FormulaC18H20FNO5S
Molecular Weight381.43 g/mol
Exact Mass381.10
IUPAC Name4-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CCN(S(=O)(=O)Cc3cccc(F)c3)CC2)cc(=O)o1
InChIInChI=1S/C18H20FNO5S/c1-13-9-17(11-18(21)24-13)25-16-5-7-20(8-6-16)26(22,23)12-14-3-2-4-15(19)10-14/h2-4,9-11,16H,5-8,12H2,1H3
InChIKeyQLADUPQTKBCPAQ-UHFFFAOYSA-N
XLogP2.46
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629229
4-[(3R)-1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 99877957
6-methyl-4-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxypyran-2-one
CID 90629222
6-methyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one
CID 121155790
4-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629242
4-[1-(2-ethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628865
1-ethylsulfonyl-4-(4-fluorophenoxy)piperidine
CID 110396981
4-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628899
6-methyl-4-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one
CID 121155791
1-[(3-fluorophenyl)methylsulfonyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 56586816
4-cyclopropylidene-1-[(3-fluorophenyl)methylsulfonyl]piperidine
CID 121187196
6-methyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-3-yl]oxypyran-2-one
CID 90628877

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]oxy-6-methylpyran-2-one?
The IUPAC name of 4-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]oxy-6-methylpyran-2-one (CID 90629231) is 4-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]oxy-6-methylpyran-2-one.
What is the SMILES notation for 4-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]oxy-6-methylpyran-2-one?
The canonical SMILES for 4-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]oxy-6-methylpyran-2-one is Cc1cc(OC2CCN(S(=O)(=O)Cc3cccc(F)c3)CC2)cc(=O)o1.
What is the InChIKey of 4-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]oxy-6-methylpyran-2-one?
The InChIKey is QLADUPQTKBCPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO5S/c1-13-9-17(11-18(21)24-13)25-16-5-7-20(8-6-16)26(22,23)12-14-3-2-4-15(19)10-14/h2-4,9-11,16H,5-8,12H2,1H3.
What are the key properties of 4-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]oxy-6-methylpyran-2-one?
4-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]oxy-6-methylpyran-2-one has a molecular weight of 381.43 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]oxy-6-methylpyran-2-one is sourced from PubChem (CID 90629231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).