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

C22H24N2O6S — CID 24980324

IUPAC[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C22H24N2O6S/c1-16(25)23-19-9-5-18(6-10-19)22(27)30-15-21(26)17-7-11-20(12-8-17)31(28,29)24-13-3-2-4-14-24/h5-12H,2-4,13-15H2,1H3,(H,23,25)
InChIKeyXCKBRJOBVCCTDB-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.86
Rot. Bonds7

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

[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-acetamidobenzoate (PubChem CID 24980324) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-acetamidobenzoate
PubChem CID24980324
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C22H24N2O6S/c1-16(25)23-19-9-5-18(6-10-19)22(27)30-15-21(26)17-7-11-20(12-8-17)31(28,29)24-13-3-2-4-14-24/h5-12H,2-4,13-15H2,1H3,(H,23,25)
InChIKeyXCKBRJOBVCCTDB-UHFFFAOYSA-N
XLogP2.86
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.86
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-acetamidobenzoate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-acetamidobenzoate (CID 24980324) is [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-acetamidobenzoate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-acetamidobenzoate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-acetamidobenzoate?
The InChIKey is XCKBRJOBVCCTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-16(25)23-19-9-5-18(6-10-19)22(27)30-15-21(26)17-7-11-20(12-8-17)31(28,29)24-13-3-2-4-14-24/h5-12H,2-4,13-15H2,1H3,(H,23,25).
What are the key properties of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-acetamidobenzoate?
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-acetamidobenzoate has a molecular weight of 444.51 g/mol, XLogP of 2.86, 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-acetamidobenzoate is sourced from PubChem (CID 24980324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).