2-(4-propan-2-ylsulfonylphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone

C21H26N2O4S — CID 90566081

IUPAC2-(4-propan-2-ylsulfonylphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC(Oc3cccnc3)CC2)cc1
InChIInChI=1S/C21H26N2O4S/c1-16(2)28(25,26)20-7-5-17(6-8-20)14-21(24)23-12-9-18(10-13-23)27-19-4-3-11-22-15-19/h3-8,11,15-16,18H,9-10,12-14H2,1-2H3
InChIKeyOBBLLZQWXUWMSF-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.88
Rot. Bonds6

About 2-(4-propan-2-ylsulfonylphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone

2-(4-propan-2-ylsulfonylphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone (PubChem CID 90566081) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfonylphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfonylphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone
PubChem CID90566081
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name2-(4-propan-2-ylsulfonylphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC(Oc3cccnc3)CC2)cc1
InChIInChI=1S/C21H26N2O4S/c1-16(2)28(25,26)20-7-5-17(6-8-20)14-21(24)23-12-9-18(10-13-23)27-19-4-3-11-22-15-19/h3-8,11,15-16,18H,9-10,12-14H2,1-2H3
InChIKeyOBBLLZQWXUWMSF-UHFFFAOYSA-N
XLogP2.88
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-propan-2-ylsulfonylphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone with MolForge

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Related Compounds

1-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 71798870
2-(4-nitrophenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone
CID 90566015
2-(4-propan-2-ylsulfonylphenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 119100727
2-(4-propan-2-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
CID 121150397
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone
CID 90566099
4-(4-pyridin-3-yloxypiperidine-1-carbonyl)benzenesulfonamide
CID 77094306
2-(4-propan-2-ylsulfanylphenyl)-1-(4-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 91815931
4-phenyl-1-(4-pyridin-3-yloxypiperidin-1-yl)butan-1-one
CID 71801294
1-morpholin-4-yl-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 16838369
2-(4-propan-2-ylsulfonylphenyl)-1-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122347651
2-pyridin-3-yl-1-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 70736464
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 90631257

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone?
The IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone (CID 90566081) is 2-(4-propan-2-ylsulfonylphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-propan-2-ylsulfonylphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone?
The canonical SMILES for 2-(4-propan-2-ylsulfonylphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone is CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC(Oc3cccnc3)CC2)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfonylphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone?
The InChIKey is OBBLLZQWXUWMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-16(2)28(25,26)20-7-5-17(6-8-20)14-21(24)23-12-9-18(10-13-23)27-19-4-3-11-22-15-19/h3-8,11,15-16,18H,9-10,12-14H2,1-2H3.
What are the key properties of 2-(4-propan-2-ylsulfonylphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone?
2-(4-propan-2-ylsulfonylphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone has a molecular weight of 402.52 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfonylphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone is sourced from PubChem (CID 90566081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).