1-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]butane-1,3-dione

C15H18FNO4S — CID 90796084

IUPAC1-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H18FNO4S/c1-11(18)10-15(19)14-4-2-3-9-17(14)22(20,21)13-7-5-12(16)6-8-13/h5-8,14H,2-4,9-10H2,1H3/t14-/m0/s1
InChIKeyVFRMFHLNJIFQKV-AWEZNQCLSA-N
MW327.38 g/mol
LogP1.92
Rot. Bonds5

About 1-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]butane-1,3-dione

1-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]butane-1,3-dione (PubChem CID 90796084) has the molecular formula C15H18FNO4S and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]butane-1,3-dione.

Molecular Properties

Compound Name1-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]butane-1,3-dione
PubChem CID90796084
Molecular FormulaC15H18FNO4S
Molecular Weight327.38 g/mol
Exact Mass327.09
IUPAC Name1-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H18FNO4S/c1-11(18)10-15(19)14-4-2-3-9-17(14)22(20,21)13-7-5-12(16)6-8-13/h5-8,14H,2-4,9-10H2,1H3/t14-/m0/s1
InChIKeyVFRMFHLNJIFQKV-AWEZNQCLSA-N
XLogP1.92
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-fluorophenyl)sulfonyl-N-(2-oxopropyl)piperidine-2-carboxamide
CID 57063766
(2R)-N-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865516
(2S)-N-cyclopentyl-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865510
(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carbothioamide;(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carboxamide
CID 157080497
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
(2R)-1-(4-fluorophenyl)sulfonyl-N-[(3-methyloxetan-3-yl)methyl]piperidine-2-carboxamide
CID 92626037
(2S)-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8744138
(1-aminoethylideneamino) (2S)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxylate
CID 86759129
(2S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-2-carboxamide
CID 92887637
methyl 3-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]propanoate
CID 53263010
1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 2947537
1-(4-fluorophenyl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]piperidine-2-carboxamide
CID 46286356

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]butane-1,3-dione?
The IUPAC name of 1-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]butane-1,3-dione (CID 90796084) is 1-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]butane-1,3-dione.
What is the SMILES notation for 1-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]butane-1,3-dione?
The canonical SMILES for 1-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]butane-1,3-dione is CC(=O)CC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]butane-1,3-dione?
The InChIKey is VFRMFHLNJIFQKV-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18FNO4S/c1-11(18)10-15(19)14-4-2-3-9-17(14)22(20,21)13-7-5-12(16)6-8-13/h5-8,14H,2-4,9-10H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]butane-1,3-dione?
1-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]butane-1,3-dione has a molecular weight of 327.38 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]butane-1,3-dione is sourced from PubChem (CID 90796084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).