[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate

C23H27NO5S — CID 2510945

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1C
InChIInChI=1S/C23H27NO5S/c1-16-12-18(3)21(13-17(16)2)22(25)15-29-23(26)19-8-7-9-20(14-19)30(27,28)24-10-5-4-6-11-24/h7-9,12-14H,4-6,10-11,15H2,1-3H3
InChIKeyPDCYYENFAORDTO-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.83
Rot. Bonds6

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2510945) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate
PubChem CID2510945
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1C
InChIInChI=1S/C23H27NO5S/c1-16-12-18(3)21(13-17(16)2)22(25)15-29-23(26)19-8-7-9-20(14-19)30(27,28)24-10-5-4-6-11-24/h7-9,12-14H,4-6,10-11,15H2,1-3H3
InChIKeyPDCYYENFAORDTO-UHFFFAOYSA-N
XLogP3.83
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 4244240
[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510979
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5109511
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4038938
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 3997884
[2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981280
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2388467
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017
[2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545037
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753604
[2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509221
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545042

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate (CID 2510945) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate is Cc1cc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is PDCYYENFAORDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-16-12-18(3)21(13-17(16)2)22(25)15-29-23(26)19-8-7-9-20(14-19)30(27,28)24-10-5-4-6-11-24/h7-9,12-14H,4-6,10-11,15H2,1-3H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 429.54 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2510945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).