[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

C17H24ClN3O4S — CID 71798940

IUPAC[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCC(Oc3ccc(Cl)cn3)CC2)CC1
InChIInChI=1S/C17H24ClN3O4S/c1-26(23,24)21-10-4-13(5-11-21)17(22)20-8-6-15(7-9-20)25-16-3-2-14(18)12-19-16/h2-3,12-13,15H,4-11H2,1H3
InChIKeyNHIYEDSNGPFSEH-UHFFFAOYSA-N
MW401.92 g/mol
LogP1.78
Rot. Bonds4

About [4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (PubChem CID 71798940) has the molecular formula C17H24ClN3O4S and a molecular weight of 401.92 g/mol. Its IUPAC name is [4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
PubChem CID71798940
Molecular FormulaC17H24ClN3O4S
Molecular Weight401.92 g/mol
Exact Mass401.12
IUPAC Name[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCC(Oc3ccc(Cl)cn3)CC2)CC1
InChIInChI=1S/C17H24ClN3O4S/c1-26(23,24)21-10-4-13(5-11-21)17(22)20-8-6-15(7-9-20)25-16-3-2-14(18)12-19-16/h2-3,12-13,15H,4-11H2,1H3
InChIKeyNHIYEDSNGPFSEH-UHFFFAOYSA-N
XLogP1.78
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (CID 71798940) is [4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is CS(=O)(=O)N1CCC(C(=O)N2CCC(Oc3ccc(Cl)cn3)CC2)CC1.
What is the InChIKey of [4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The InChIKey is NHIYEDSNGPFSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O4S/c1-26(23,24)21-10-4-13(5-11-21)17(22)20-8-6-15(7-9-20)25-16-3-2-14(18)12-19-16/h2-3,12-13,15H,4-11H2,1H3.
What are the key properties of [4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone has a molecular weight of 401.92 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 71798940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).