1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpropane-1,2-dione

C14H16FNO4S — CID 141057855

IUPAC1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpropane-1,2-dione
SMILESCC(=O)C(=O)S(=O)(=O)N1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C14H16FNO4S/c1-10(17)14(18)21(19,20)16-8-6-12(7-9-16)11-2-4-13(15)5-3-11/h2-5,12H,6-9H2,1H3
InChIKeyLNUAVFQQEJXHGS-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.45
Rot. Bonds3

About 1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpropane-1,2-dione

1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpropane-1,2-dione (PubChem CID 141057855) has the molecular formula C14H16FNO4S and a molecular weight of 313.35 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpropane-1,2-dione.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpropane-1,2-dione
PubChem CID141057855
Molecular FormulaC14H16FNO4S
Molecular Weight313.35 g/mol
Exact Mass313.08
IUPAC Name1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpropane-1,2-dione
SMILESCC(=O)C(=O)S(=O)(=O)N1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C14H16FNO4S/c1-10(17)14(18)21(19,20)16-8-6-12(7-9-16)11-2-4-13(15)5-3-11/h2-5,12H,6-9H2,1H3
InChIKeyLNUAVFQQEJXHGS-UHFFFAOYSA-N
XLogP1.45
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-(4-(3,4-Difluorophenyl)piperidin-1-yl)-3-methanesulfonylpropan-1-one
CID 75369734
1-(Allylsulfonyl)-3-[2-(2,6-difluorophenyl)ethyl]piperidine
CID 45175834
4-(4-Fluoro-phenyl)-1-methanesulfonyl-piperidine
CID 23133545
1-(4-Methylphenyl)sulfonylpiperidine-4-carbonyl fluoride
CID 177851599
(1-Ethylsulfonylpiperidin-4-yl)-(4-fluorophenyl)methanone
CID 1438147
1-Ethylsulfonyl-4-(2-fluorophenyl)piperidine
CID 16671842
1-[(4-Fluorobenzyl)sulfonyl]-4-methylpiperidine
CID 17741070
1-[(2-Fluorobenzyl)sulfonyl]-4-methylpiperidine
CID 17741154
1-[(4-fluorobenzyl)sulfonyl]-N,N-dimethylpiperidine-4-carboxamide
CID 17745765
1-(Allylsulfonyl)-3-[2-(2,4-difluorophenyl)ethyl]piperidine
CID 45227037
1-(Allylsulfonyl)-3-[2-(2-fluorophenyl)ethyl]piperidine
CID 45232539
3-{3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}-N,N-dimethyl-1-propanesulfonamide
CID 56894307

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpropane-1,2-dione?
The IUPAC name of 1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpropane-1,2-dione (CID 141057855) is 1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpropane-1,2-dione.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpropane-1,2-dione?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpropane-1,2-dione is CC(=O)C(=O)S(=O)(=O)N1CCC(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpropane-1,2-dione?
The InChIKey is LNUAVFQQEJXHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4S/c1-10(17)14(18)21(19,20)16-8-6-12(7-9-16)11-2-4-13(15)5-3-11/h2-5,12H,6-9H2,1H3.
What are the key properties of 1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpropane-1,2-dione?
1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpropane-1,2-dione has a molecular weight of 313.35 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylpropane-1,2-dione is sourced from PubChem (CID 141057855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).