[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate

C20H19ClFNO5S — CID 55427695

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESO=C(COC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClFNO5S/c21-16-5-3-14(4-6-16)19(24)13-28-20(25)15-2-1-11-23(12-15)29(26,27)18-9-7-17(22)8-10-18/h3-10,15H,1-2,11-13H2
InChIKeyGBMNLOHQZIAKSU-UHFFFAOYSA-N
MW439.89 g/mol
LogP3.31
Rot. Bonds6

About [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate

[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 55427695) has the molecular formula C20H19ClFNO5S and a molecular weight of 439.89 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID55427695
Molecular FormulaC20H19ClFNO5S
Molecular Weight439.89 g/mol
Exact Mass439.07
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESO=C(COC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClFNO5S/c21-16-5-3-14(4-6-16)19(24)13-28-20(25)15-2-1-11-23(12-15)29(26,27)18-9-7-17(22)8-10-18/h3-10,15H,1-2,11-13H2
InChIKeyGBMNLOHQZIAKSU-UHFFFAOYSA-N
XLogP3.31
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.89
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46512190
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659172
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 55510779
[2-(3-methylbutylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46512228
(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 778314
cyclohexyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 18226686
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659331
[2-(N-ethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659401
[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 32847814
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 55407096
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426147

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (CID 55427695) is [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate is O=C(COC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is GBMNLOHQZIAKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFNO5S/c21-16-5-3-14(4-6-16)19(24)13-28-20(25)15-2-1-11-23(12-15)29(26,27)18-9-7-17(22)8-10-18/h3-10,15H,1-2,11-13H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 439.89 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 55427695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).