1-(2-chloro-5-fluorophenyl)sulfonyl-3-ethylpiperidin-4-one

C13H15ClFNO3S — CID 105400243

IUPAC1-(2-chloro-5-fluorophenyl)sulfonyl-3-ethylpiperidin-4-one
SMILESCCC1CN(S(=O)(=O)c2cc(F)ccc2Cl)CCC1=O
InChIInChI=1S/C13H15ClFNO3S/c1-2-9-8-16(6-5-12(9)17)20(18,19)13-7-10(15)3-4-11(13)14/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyNJPPOMKTYDNZRW-UHFFFAOYSA-N
MW319.79 g/mol
LogP2.47
Rot. Bonds3

About 1-(2-chloro-5-fluorophenyl)sulfonyl-3-ethylpiperidin-4-one

1-(2-chloro-5-fluorophenyl)sulfonyl-3-ethylpiperidin-4-one (PubChem CID 105400243) has the molecular formula C13H15ClFNO3S and a molecular weight of 319.79 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)sulfonyl-3-ethylpiperidin-4-one.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)sulfonyl-3-ethylpiperidin-4-one
PubChem CID105400243
Molecular FormulaC13H15ClFNO3S
Molecular Weight319.79 g/mol
Exact Mass319.04
IUPAC Name1-(2-chloro-5-fluorophenyl)sulfonyl-3-ethylpiperidin-4-one
SMILESCCC1CN(S(=O)(=O)c2cc(F)ccc2Cl)CCC1=O
InChIInChI=1S/C13H15ClFNO3S/c1-2-9-8-16(6-5-12(9)17)20(18,19)13-7-10(15)3-4-11(13)14/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyNJPPOMKTYDNZRW-UHFFFAOYSA-N
XLogP2.47
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 103990791
[1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972159
1-(2-chloro-5-fluorophenyl)sulfonylpiperidin-4-amine
CID 115752093
3-(2-chloroethyl)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine
CID 105400625
1-(2-chloro-5-fluorophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959277
1-(2-chloro-5-fluorophenyl)sulfonyl-4-methylpyrrolidin-3-amine;hydrochloride
CID 120585521
(3R)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 104937173
2-[1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-3-yl]pyridine
CID 136539939
1-(2-chloro-5-fluorophenyl)sulfonyl-3-methylazetidin-3-ol
CID 105400409
2-[4-(2-chloro-5-fluorophenyl)sulfonylpiperazin-1-yl]acetic acid
CID 105399674
3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one
CID 114508484
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-ethylpiperidin-4-one
CID 114508506

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)sulfonyl-3-ethylpiperidin-4-one?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)sulfonyl-3-ethylpiperidin-4-one (CID 105400243) is 1-(2-chloro-5-fluorophenyl)sulfonyl-3-ethylpiperidin-4-one.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)sulfonyl-3-ethylpiperidin-4-one?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)sulfonyl-3-ethylpiperidin-4-one is CCC1CN(S(=O)(=O)c2cc(F)ccc2Cl)CCC1=O.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)sulfonyl-3-ethylpiperidin-4-one?
The InChIKey is NJPPOMKTYDNZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3S/c1-2-9-8-16(6-5-12(9)17)20(18,19)13-7-10(15)3-4-11(13)14/h3-4,7,9H,2,5-6,8H2,1H3.
What are the key properties of 1-(2-chloro-5-fluorophenyl)sulfonyl-3-ethylpiperidin-4-one?
1-(2-chloro-5-fluorophenyl)sulfonyl-3-ethylpiperidin-4-one has a molecular weight of 319.79 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)sulfonyl-3-ethylpiperidin-4-one is sourced from PubChem (CID 105400243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).