[2-(4-fluorophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate

C23H21FN2O5S — CID 1045319

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H21FN2O5S/c24-19-8-6-16(7-9-19)20(27)15-31-23(28)18-10-13-26(14-11-18)32(29,30)21-5-1-3-17-4-2-12-25-22(17)21/h1-9,12,18H,10-11,13-15H2
InChIKeyYVDATMISYSLWOH-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.20
Rot. Bonds6

About [2-(4-fluorophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate

[2-(4-fluorophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate (PubChem CID 1045319) has the molecular formula C23H21FN2O5S and a molecular weight of 456.50 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate
PubChem CID1045319
Molecular FormulaC23H21FN2O5S
Molecular Weight456.50 g/mol
Exact Mass456.12
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H21FN2O5S/c24-19-8-6-16(7-9-19)20(27)15-31-23(28)18-10-13-26(14-11-18)32(29,30)21-5-1-3-17-4-2-12-25-22(17)21/h1-9,12,18H,10-11,13-15H2
InChIKeyYVDATMISYSLWOH-UHFFFAOYSA-N
XLogP3.20
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate (CID 1045319) is [2-(4-fluorophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate is O=C(COC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is YVDATMISYSLWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O5S/c24-19-8-6-16(7-9-19)20(27)15-31-23(28)18-10-13-26(14-11-18)32(29,30)21-5-1-3-17-4-2-12-25-22(17)21/h1-9,12,18H,10-11,13-15H2.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate?
[2-(4-fluorophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 456.50 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 1-quinolin-8-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 1045319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).