[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-(hydroxymethyl)benzoate

C21H23NO6S — CID 25163373

IUPAC[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-(hydroxymethyl)benzoate
SMILESO=C(COC(=O)c1ccc(CO)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H23NO6S/c23-14-16-4-6-18(7-5-16)21(25)28-15-20(24)17-8-10-19(11-9-17)29(26,27)22-12-2-1-3-13-22/h4-11,23H,1-3,12-15H2
InChIKeyLINILPSDHRLFPH-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.39
Rot. Bonds7

About [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-(hydroxymethyl)benzoate

[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-(hydroxymethyl)benzoate (PubChem CID 25163373) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-(hydroxymethyl)benzoate
PubChem CID25163373
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-(hydroxymethyl)benzoate
SMILESO=C(COC(=O)c1ccc(CO)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H23NO6S/c23-14-16-4-6-18(7-5-16)21(25)28-15-20(24)17-8-10-19(11-9-17)29(26,27)22-12-2-1-3-13-22/h4-11,23H,1-3,12-15H2
InChIKeyLINILPSDHRLFPH-UHFFFAOYSA-N
XLogP2.39
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-(hydroxymethyl)benzoate (CID 25163373) is [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-(hydroxymethyl)benzoate is O=C(COC(=O)c1ccc(CO)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is LINILPSDHRLFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c23-14-16-4-6-18(7-5-16)21(25)28-15-20(24)17-8-10-19(11-9-17)29(26,27)22-12-2-1-3-13-22/h4-11,23H,1-3,12-15H2.
What are the key properties of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-(hydroxymethyl)benzoate?
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 417.48 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 25163373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).