[2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate

C22H24ClNO5S — CID 2689482

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESCCc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1
InChIInChI=1S/C22H24ClNO5S/c1-2-16-6-8-17(9-7-16)21(25)15-29-22(26)19-14-18(10-11-20(19)23)30(27,28)24-12-4-3-5-13-24/h6-11,14H,2-5,12-13,15H2,1H3
InChIKeyFILQEZWUFGHVDY-UHFFFAOYSA-N
MW449.96 g/mol
LogP4.12
Rot. Bonds7

About [2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate

[2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 2689482) has the molecular formula C22H24ClNO5S and a molecular weight of 449.96 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
PubChem CID2689482
Molecular FormulaC22H24ClNO5S
Molecular Weight449.96 g/mol
Exact Mass449.11
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESCCc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1
InChIInChI=1S/C22H24ClNO5S/c1-2-16-6-8-17(9-7-16)21(25)15-29-22(26)19-14-18(10-11-20(19)23)30(27,28)24-12-4-3-5-13-24/h6-11,14H,2-5,12-13,15H2,1H3
InChIKeyFILQEZWUFGHVDY-UHFFFAOYSA-N
XLogP4.12
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510979
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate
CID 2640566
(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2347384
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dichlorobenzoate
CID 2645596
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 46791995
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16534426
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599155
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599269
[2-(4-fluorophenyl)-2-oxoethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate
CID 42988770
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16533456
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573808
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2652504

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (CID 2689482) is [2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is CCc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is FILQEZWUFGHVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO5S/c1-2-16-6-8-17(9-7-16)21(25)15-29-22(26)19-14-18(10-11-20(19)23)30(27,28)24-12-4-3-5-13-24/h6-11,14H,2-5,12-13,15H2,1H3.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
[2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 449.96 g/mol, XLogP of 4.12, 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] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2689482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).