1-[(2R)-2-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone

C22H27NO5S — CID 34949610

IUPAC1-[(2R)-2-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCCC[C@@H]2CCS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H27NO5S/c1-27-19-10-12-20(13-11-19)28-17-22(24)23-15-6-5-7-18(23)14-16-29(25,26)21-8-3-2-4-9-21/h2-4,8-13,18H,5-7,14-17H2,1H3/t18-/m1/s1
InChIKeyOHQLCYBHXYBKBS-GOSISDBHSA-N
MW417.53 g/mol
LogP3.32
Rot. Bonds8

About 1-[(2R)-2-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone

1-[(2R)-2-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone (PubChem CID 34949610) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-[(2R)-2-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
PubChem CID34949610
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name1-[(2R)-2-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCCC[C@@H]2CCS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H27NO5S/c1-27-19-10-12-20(13-11-19)28-17-22(24)23-15-6-5-7-18(23)14-16-29(25,26)21-8-3-2-4-9-21/h2-4,8-13,18H,5-7,14-17H2,1H3/t18-/m1/s1
InChIKeyOHQLCYBHXYBKBS-GOSISDBHSA-N
XLogP3.32
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 116636305
1-(2-ethylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 78762202
2-(4-methoxyphenoxy)-1-(2-methylpiperidin-1-yl)ethanone
CID 4541588
1-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 97417120
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 90585600
3-[(2S)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]propanoic acid
CID 124696443
1-[2-(chloromethyl)azepan-1-yl]-2-phenoxyethanone
CID 116639088
3-[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]propanoic acid
CID 125148961
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 81483948
1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 124569777
4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 94172220
2-(4-methylphenoxy)-1-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride
CID 52984439

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The IUPAC name of 1-[(2R)-2-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone (CID 34949610) is 1-[(2R)-2-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[(2R)-2-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[(2R)-2-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone is COc1ccc(OCC(=O)N2CCCC[C@@H]2CCS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[(2R)-2-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The InChIKey is OHQLCYBHXYBKBS-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-27-19-10-12-20(13-11-19)28-17-22(24)23-15-6-5-7-18(23)14-16-29(25,26)21-8-3-2-4-9-21/h2-4,8-13,18H,5-7,14-17H2,1H3/t18-/m1/s1.
What are the key properties of 1-[(2R)-2-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone?
1-[(2R)-2-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone has a molecular weight of 417.53 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone is sourced from PubChem (CID 34949610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).