2-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-1-(4-fluorophenyl)ethanone

C18H18ClFN2O4S — CID 23133447

IUPAC2-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-1-(4-fluorophenyl)ethanone
SMILESO=C(CS(=O)(=O)N1CCC(Oc2ccc(Cl)cn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C18H18ClFN2O4S/c19-14-3-6-18(21-11-14)26-16-7-9-22(10-8-16)27(24,25)12-17(23)13-1-4-15(20)5-2-13/h1-6,11,16H,7-10,12H2
InChIKeyLOXDNXFPZAGXPE-UHFFFAOYSA-N
MW412.87 g/mol
LogP2.93
Rot. Bonds6

About 2-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-1-(4-fluorophenyl)ethanone

2-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-1-(4-fluorophenyl)ethanone (PubChem CID 23133447) has the molecular formula C18H18ClFN2O4S and a molecular weight of 412.87 g/mol. Its IUPAC name is 2-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-1-(4-fluorophenyl)ethanone
PubChem CID23133447
Molecular FormulaC18H18ClFN2O4S
Molecular Weight412.87 g/mol
Exact Mass412.07
IUPAC Name2-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-1-(4-fluorophenyl)ethanone
SMILESO=C(CS(=O)(=O)N1CCC(Oc2ccc(Cl)cn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C18H18ClFN2O4S/c19-14-3-6-18(21-11-14)26-16-7-9-22(10-8-16)27(24,25)12-17(23)13-1-4-15(20)5-2-13/h1-6,11,16H,7-10,12H2
InChIKeyLOXDNXFPZAGXPE-UHFFFAOYSA-N
XLogP2.93
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-1-(4-fluorophenyl)ethanone (CID 23133447) is 2-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-1-(4-fluorophenyl)ethanone is O=C(CS(=O)(=O)N1CCC(Oc2ccc(Cl)cn2)CC1)c1ccc(F)cc1.
What is the InChIKey of 2-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-1-(4-fluorophenyl)ethanone?
The InChIKey is LOXDNXFPZAGXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O4S/c19-14-3-6-18(21-11-14)26-16-7-9-22(10-8-16)27(24,25)12-17(23)13-1-4-15(20)5-2-13/h1-6,11,16H,7-10,12H2.
What are the key properties of 2-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-1-(4-fluorophenyl)ethanone?
2-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-1-(4-fluorophenyl)ethanone has a molecular weight of 412.87 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 23133447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).