1-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone

C21H25ClN2O4S — CID 71798870

IUPAC1-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC(Oc3ncccc3Cl)CC2)cc1
InChIInChI=1S/C21H25ClN2O4S/c1-15(2)29(26,27)18-7-5-16(6-8-18)14-20(25)24-12-9-17(10-13-24)28-21-19(22)4-3-11-23-21/h3-8,11,15,17H,9-10,12-14H2,1-2H3
InChIKeyOEPJLQHIWSUVMM-UHFFFAOYSA-N
MW436.96 g/mol
LogP3.53
Rot. Bonds6

About 1-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone

1-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (PubChem CID 71798870) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is 1-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
PubChem CID71798870
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC Name1-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC(Oc3ncccc3Cl)CC2)cc1
InChIInChI=1S/C21H25ClN2O4S/c1-15(2)29(26,27)18-7-5-16(6-8-18)14-20(25)24-12-9-17(10-13-24)28-21-19(22)4-3-11-23-21/h3-8,11,15,17H,9-10,12-14H2,1-2H3
InChIKeyOEPJLQHIWSUVMM-UHFFFAOYSA-N
XLogP3.53
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone with MolForge

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Related Compounds

2-(4-propan-2-ylsulfonylphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone
CID 90566081
2-(4-propan-2-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
CID 121150397
1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]-2-(4-phenylphenyl)ethanone
CID 122248013
1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 124892590
1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 121017707
2-(4-propan-2-ylsulfonylphenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 119100727
1-morpholin-4-yl-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 16838369
1-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone
CID 71798806
1-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 90492931
[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-(2,5-dichlorophenyl)methanone
CID 71798834
2-(4-chlorophenyl)-1-(4-pyridazin-3-yloxypiperidin-1-yl)ethanone
CID 90559291
2-phenyl-1-(4-pyridin-2-yloxypiperidin-1-yl)ethanone
CID 71798620

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The IUPAC name of 1-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (CID 71798870) is 1-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC(Oc3ncccc3Cl)CC2)cc1.
What is the InChIKey of 1-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The InChIKey is OEPJLQHIWSUVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-15(2)29(26,27)18-7-5-16(6-8-18)14-20(25)24-12-9-17(10-13-24)28-21-19(22)4-3-11-23-21/h3-8,11,15,17H,9-10,12-14H2,1-2H3.
What are the key properties of 1-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
1-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone has a molecular weight of 436.96 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 71798870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).