2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone

C22H35N3O4S — CID 55476136

IUPAC2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCCOc1ccc(CCC2CCN(CC(=O)N3CCN(S(C)(=O)=O)CC3)CC2)cc1
InChIInChI=1S/C22H35N3O4S/c1-3-29-21-8-6-19(7-9-21)4-5-20-10-12-23(13-11-20)18-22(26)24-14-16-25(17-15-24)30(2,27)28/h6-9,20H,3-5,10-18H2,1-2H3
InChIKeyNCUXGWGZVVLEKK-UHFFFAOYSA-N
MW437.61 g/mol
LogP1.83
Rot. Bonds8

About 2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone

2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 55476136) has the molecular formula C22H35N3O4S and a molecular weight of 437.61 g/mol. Its IUPAC name is 2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID55476136
Molecular FormulaC22H35N3O4S
Molecular Weight437.61 g/mol
Exact Mass437.23
IUPAC Name2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCCOc1ccc(CCC2CCN(CC(=O)N3CCN(S(C)(=O)=O)CC3)CC2)cc1
InChIInChI=1S/C22H35N3O4S/c1-3-29-21-8-6-19(7-9-21)4-5-20-10-12-23(13-11-20)18-22(26)24-14-16-25(17-15-24)30(2,27)28/h6-9,20H,3-5,10-18H2,1-2H3
InChIKeyNCUXGWGZVVLEKK-UHFFFAOYSA-N
XLogP1.83
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 119275974
2-(4-ethoxyphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 31688394
1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone
CID 55514283
4-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]pentan-1-one
CID 120559552
1-[(4-ethoxyphenyl)methyl]-4-methylsulfonylpiperazine
CID 2881274
(2-chloro-5-methylsulfonylphenyl)-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 55479704
[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 24575278
2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 18142778
[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120619337
N-(2-cyano-3-methylbutan-2-yl)-2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]acetamide
CID 55478417
1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 46588183
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 2448017

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 55476136) is 2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone is CCOc1ccc(CCC2CCN(CC(=O)N3CCN(S(C)(=O)=O)CC3)CC2)cc1.
What is the InChIKey of 2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is NCUXGWGZVVLEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4S/c1-3-29-21-8-6-19(7-9-21)4-5-20-10-12-23(13-11-20)18-22(26)24-14-16-25(17-15-24)30(2,27)28/h6-9,20H,3-5,10-18H2,1-2H3.
What are the key properties of 2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 437.61 g/mol, XLogP of 1.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 55476136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).