[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

C20H23NO5S2 — CID 2110274

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C20H23NO5S2/c1-14-5-6-15(2)17(12-14)18(22)13-26-20(23)16-7-9-21(10-8-16)28(24,25)19-4-3-11-27-19/h3-6,11-12,16H,7-10,13H2,1-2H3
InChIKeyLYWYDUUSKWFZDO-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.19
Rot. Bonds6

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (PubChem CID 2110274) has the molecular formula C20H23NO5S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
PubChem CID2110274
Molecular FormulaC20H23NO5S2
Molecular Weight421.54 g/mol
Exact Mass421.10
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C20H23NO5S2/c1-14-5-6-15(2)17(12-14)18(22)13-26-20(23)16-7-9-21(10-8-16)28(24,25)19-4-3-11-27-19/h3-6,11-12,16H,7-10,13H2,1-2H3
InChIKeyLYWYDUUSKWFZDO-UHFFFAOYSA-N
XLogP3.19
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (CID 2110274) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is Cc1ccc(C)c(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is LYWYDUUSKWFZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S2/c1-14-5-6-15(2)17(12-14)18(22)13-26-20(23)16-7-9-21(10-8-16)28(24,25)19-4-3-11-27-19/h3-6,11-12,16H,7-10,13H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2110274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).