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

C21H26N2O4S — CID 119100727

IUPAC2-(4-propan-2-ylsulfonylphenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2CCCC(Oc3ccncc3)C2)cc1
InChIInChI=1S/C21H26N2O4S/c1-16(2)28(25,26)20-7-5-17(6-8-20)14-21(24)23-13-3-4-19(15-23)27-18-9-11-22-12-10-18/h5-12,16,19H,3-4,13-15H2,1-2H3
InChIKeyAHYBDDMXXJGELC-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.88
Rot. Bonds6

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

2-(4-propan-2-ylsulfonylphenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone (PubChem CID 119100727) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfonylphenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfonylphenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
PubChem CID119100727
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name2-(4-propan-2-ylsulfonylphenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2CCCC(Oc3ccncc3)C2)cc1
InChIInChI=1S/C21H26N2O4S/c1-16(2)28(25,26)20-7-5-17(6-8-20)14-21(24)23-13-3-4-19(15-23)27-18-9-11-22-12-10-18/h5-12,16,19H,3-4,13-15H2,1-2H3
InChIKeyAHYBDDMXXJGELC-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

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Related Compounds

2-(4-nitrophenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 122255781
1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 122268139
1-[3-(methoxymethyl)piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 90504874
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
3-cyclohexyl-1-(3-pyridin-4-yloxypiperidin-1-yl)propan-1-one
CID 122255705
2-(2,4-difluorophenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 122255916
1-(3-pyridin-4-yloxypiperidin-1-yl)-2-pyrrol-1-ylethanone
CID 122255870
2-(4-ethoxyphenoxy)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 122255770
1-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 71798870
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone?
The IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone (CID 119100727) is 2-(4-propan-2-ylsulfonylphenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-propan-2-ylsulfonylphenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone?
The canonical SMILES for 2-(4-propan-2-ylsulfonylphenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone is CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCCC(Oc3ccncc3)C2)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfonylphenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone?
The InChIKey is AHYBDDMXXJGELC-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)23-13-3-4-19(15-23)27-18-9-11-22-12-10-18/h5-12,16,19H,3-4,13-15H2,1-2H3.
What are the key properties of 2-(4-propan-2-ylsulfonylphenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone?
2-(4-propan-2-ylsulfonylphenyl)-1-(3-pyridin-4-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-(3-pyridin-4-yloxypiperidin-1-yl)ethanone is sourced from PubChem (CID 119100727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).