1-(4-bromophenyl)sulfonyl-3-[(2-fluorophenyl)methylidene]-5-pyridin-3-ylpiperidin-4-one

C23H18BrFN2O3S — CID 163364315

IUPAC1-(4-bromophenyl)sulfonyl-3-[(2-fluorophenyl)methylidene]-5-pyridin-3-ylpiperidin-4-one
SMILESO=C1C(=Cc2ccccc2F)CN(S(=O)(=O)c2ccc(Br)cc2)CC1c1cccnc1
InChIInChI=1S/C23H18BrFN2O3S/c24-19-7-9-20(10-8-19)31(29,30)27-14-18(12-16-4-1-2-6-22(16)25)23(28)21(15-27)17-5-3-11-26-13-17/h1-13,21H,14-15H2
InChIKeyKCFQZIGKUKBWEH-UHFFFAOYSA-N
MW501.38 g/mol
LogP4.42
Rot. Bonds4

About 1-(4-bromophenyl)sulfonyl-3-[(2-fluorophenyl)methylidene]-5-pyridin-3-ylpiperidin-4-one

1-(4-bromophenyl)sulfonyl-3-[(2-fluorophenyl)methylidene]-5-pyridin-3-ylpiperidin-4-one (PubChem CID 163364315) has the molecular formula C23H18BrFN2O3S and a molecular weight of 501.38 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-3-[(2-fluorophenyl)methylidene]-5-pyridin-3-ylpiperidin-4-one.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-3-[(2-fluorophenyl)methylidene]-5-pyridin-3-ylpiperidin-4-one
PubChem CID163364315
Molecular FormulaC23H18BrFN2O3S
Molecular Weight501.38 g/mol
Exact Mass500.02
IUPAC Name1-(4-bromophenyl)sulfonyl-3-[(2-fluorophenyl)methylidene]-5-pyridin-3-ylpiperidin-4-one
SMILESO=C1C(=Cc2ccccc2F)CN(S(=O)(=O)c2ccc(Br)cc2)CC1c1cccnc1
InChIInChI=1S/C23H18BrFN2O3S/c24-19-7-9-20(10-8-19)31(29,30)27-14-18(12-16-4-1-2-6-22(16)25)23(28)21(15-27)17-5-3-11-26-13-17/h1-13,21H,14-15H2
InChIKeyKCFQZIGKUKBWEH-UHFFFAOYSA-N
XLogP4.42
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.38
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-3-ylmethylidene)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 155561364
4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile
CID 155524271
1-(4-bromophenyl)sulfonyl-4-(2-fluorophenyl)sulfonylpiperazine
CID 2128103
1-(4-bromophenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120764391
3-[1-(4-ethenylphenyl)sulfonylpyrrolidin-3-yl]pyridine
CID 166380312
(3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 177418020
(8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 162652402
3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyridine
CID 175864648
5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 50799537
4-bromo-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide
CID 40774853
(1S,4R,7S)-2-(4-fluorophenyl)sulfonyl-7-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptane
CID 98780309
1-(4-chlorophenyl)sulfonyl-4-pyridin-3-ylsulfonylpiperazine
CID 154834810

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-3-[(2-fluorophenyl)methylidene]-5-pyridin-3-ylpiperidin-4-one?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-3-[(2-fluorophenyl)methylidene]-5-pyridin-3-ylpiperidin-4-one (CID 163364315) is 1-(4-bromophenyl)sulfonyl-3-[(2-fluorophenyl)methylidene]-5-pyridin-3-ylpiperidin-4-one.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-3-[(2-fluorophenyl)methylidene]-5-pyridin-3-ylpiperidin-4-one?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-3-[(2-fluorophenyl)methylidene]-5-pyridin-3-ylpiperidin-4-one is O=C1C(=Cc2ccccc2F)CN(S(=O)(=O)c2ccc(Br)cc2)CC1c1cccnc1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-3-[(2-fluorophenyl)methylidene]-5-pyridin-3-ylpiperidin-4-one?
The InChIKey is KCFQZIGKUKBWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrFN2O3S/c24-19-7-9-20(10-8-19)31(29,30)27-14-18(12-16-4-1-2-6-22(16)25)23(28)21(15-27)17-5-3-11-26-13-17/h1-13,21H,14-15H2.
What are the key properties of 1-(4-bromophenyl)sulfonyl-3-[(2-fluorophenyl)methylidene]-5-pyridin-3-ylpiperidin-4-one?
1-(4-bromophenyl)sulfonyl-3-[(2-fluorophenyl)methylidene]-5-pyridin-3-ylpiperidin-4-one has a molecular weight of 501.38 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-3-[(2-fluorophenyl)methylidene]-5-pyridin-3-ylpiperidin-4-one is sourced from PubChem (CID 163364315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).