2-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-4-one

C18H17ClFNO3S — CID 91167243

IUPAC2-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-4-one
SMILESO=C1CCN(S(=O)(=O)c2cccc(F)c2)C(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C18H17ClFNO3S/c19-14-6-4-13(5-7-14)10-16-12-17(22)8-9-21(16)25(23,24)18-3-1-2-15(20)11-18/h1-7,11,16H,8-10,12H2
InChIKeyHQCSAXIIROUACK-UHFFFAOYSA-N
MW381.86 g/mol
LogP3.44
Rot. Bonds4

About 2-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-4-one

2-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-4-one (PubChem CID 91167243) has the molecular formula C18H17ClFNO3S and a molecular weight of 381.86 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-4-one
PubChem CID91167243
Molecular FormulaC18H17ClFNO3S
Molecular Weight381.86 g/mol
Exact Mass381.06
IUPAC Name2-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-4-one
SMILESO=C1CCN(S(=O)(=O)c2cccc(F)c2)C(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C18H17ClFNO3S/c19-14-6-4-13(5-7-14)10-16-12-17(22)8-9-21(16)25(23,24)18-3-1-2-15(20)11-18/h1-7,11,16H,8-10,12H2
InChIKeyHQCSAXIIROUACK-UHFFFAOYSA-N
XLogP3.44
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 3684814
8a-benzyl-2-(3-chlorophenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442924
8a-benzyl-2-(4-chlorophenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442925
(3-Chlorophenyl)[1-(phenylsulfonyl)-3-piperidinyl]methanone
CID 24793277
1-[1-(benzenesulfonyl)-2-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 51358996
[1-(4-Chlorophenyl)sulfonylpiperidin-4-yl]-phenylmethanone
CID 2740747
N-(4-chlorobenzyl)-2-(1-((4-fluorophenyl)sulfonyl)piperidin-2-yl)acetamide
CID 44015593
N-(4-chlorophenethyl)-2-(1-((4-fluorophenyl)sulfonyl)piperidin-2-yl)acetamide
CID 44015604
(1S,3S,4S)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 177638772
(1S,3S,4S)-2-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 177638949
(1S,3R,4S)-2-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 177639732
(4-Chlorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438183

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-4-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-4-one (CID 91167243) is 2-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-4-one is O=C1CCN(S(=O)(=O)c2cccc(F)c2)C(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-4-one?
The InChIKey is HQCSAXIIROUACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO3S/c19-14-6-4-13(5-7-14)10-16-12-17(22)8-9-21(16)25(23,24)18-3-1-2-15(20)11-18/h1-7,11,16H,8-10,12H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-4-one?
2-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-4-one has a molecular weight of 381.86 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-4-one is sourced from PubChem (CID 91167243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).