1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]oxyethanone

C24H29ClN2O5S — CID 25009091

IUPAC1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]oxyethanone
SMILESO=C(COC1CCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C24H29ClN2O5S/c25-20-6-8-22(9-7-20)33(30,31)27-13-10-21(17-27)32-18-23(28)26-14-11-24(29,12-15-26)16-19-4-2-1-3-5-19/h1-9,21,29H,10-18H2
InChIKeyMONVBKJEWGKTAM-UHFFFAOYSA-N
MW493.03 g/mol
LogP2.72
Rot. Bonds7

About 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]oxyethanone

1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]oxyethanone (PubChem CID 25009091) has the molecular formula C24H29ClN2O5S and a molecular weight of 493.03 g/mol. Its IUPAC name is 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]oxyethanone.

Molecular Properties

Compound Name1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]oxyethanone
PubChem CID25009091
Molecular FormulaC24H29ClN2O5S
Molecular Weight493.03 g/mol
Exact Mass492.15
IUPAC Name1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]oxyethanone
SMILESO=C(COC1CCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C24H29ClN2O5S/c25-20-6-8-22(9-7-20)33(30,31)27-13-10-21(17-27)32-18-23(28)26-14-11-24(29,12-15-26)16-19-4-2-1-3-5-19/h1-9,21,29H,10-18H2
InChIKeyMONVBKJEWGKTAM-UHFFFAOYSA-N
XLogP2.72
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]oxyethanone with MolForge

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Related Compounds

1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
CID 25010342
2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-(4-benzyl-4-hydroxypiperidin-1-yl)ethanone
CID 25008240
N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-methylbenzenesulfonamide
CID 25009614
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 100675172
(3S,4S)-1-(4-chlorophenyl)sulfonyl-4-(2-methylpropyl)-3-phenoxypiperidin-4-ol
CID 110154938
2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-(3-phenylpropyl)acetamide
CID 46294928
2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 166263448
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-ethylphenoxy)ethanone
CID 2710685
2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]oxyacetic acid
CID 63876826
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 4850064
3-(bromomethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 80675042

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]oxyethanone?
The IUPAC name of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]oxyethanone (CID 25009091) is 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]oxyethanone.
What is the SMILES notation for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]oxyethanone?
The canonical SMILES for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]oxyethanone is O=C(COC1CCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCC(O)(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]oxyethanone?
The InChIKey is MONVBKJEWGKTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O5S/c25-20-6-8-22(9-7-20)33(30,31)27-13-10-21(17-27)32-18-23(28)26-14-11-24(29,12-15-26)16-19-4-2-1-3-5-19/h1-9,21,29H,10-18H2.
What are the key properties of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]oxyethanone?
1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]oxyethanone has a molecular weight of 493.03 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]oxyethanone is sourced from PubChem (CID 25009091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).