[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate

C22H25NO5S — CID 2510979

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCCc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C22H25NO5S/c1-2-17-9-11-18(12-10-17)21(24)16-28-22(25)19-7-6-8-20(15-19)29(26,27)23-13-4-3-5-14-23/h6-12,15H,2-5,13-14,16H2,1H3
InChIKeyAAYUFUALNADRSC-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.46
Rot. Bonds7

About [2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate

[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2510979) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
PubChem CID2510979
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCCc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C22H25NO5S/c1-2-17-9-11-18(12-10-17)21(24)16-28-22(25)19-7-6-8-20(15-19)29(26,27)23-13-4-3-5-14-23/h6-12,15H,2-5,13-14,16H2,1H3
InChIKeyAAYUFUALNADRSC-UHFFFAOYSA-N
XLogP3.46
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 3997884
[2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2689482
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510945
[2-(4-ethylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 3985576
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4038938
phenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 2908186
[2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981280
[2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545037
[2-(3-bromophenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 23912244
phenacyl 3-morpholin-4-ylsulfonylbenzoate
CID 1124162
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545042

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (CID 2510979) is [2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate is CCc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is AAYUFUALNADRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-2-17-9-11-18(12-10-17)21(24)16-28-22(25)19-7-6-8-20(15-19)29(26,27)23-13-4-3-5-14-23/h6-12,15H,2-5,13-14,16H2,1H3.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 415.51 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2510979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).