2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methoxy-1-methylpyridin-4-one

C18H20FN3O5S — CID 71709956

IUPAC2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methoxy-1-methylpyridin-4-one
SMILESCOc1cn(C)c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1=O
InChIInChI=1S/C18H20FN3O5S/c1-20-12-17(27-2)16(23)11-15(20)18(24)21-7-9-22(10-8-21)28(25,26)14-5-3-13(19)4-6-14/h3-6,11-12H,7-10H2,1-2H3
InChIKeyGMNIEVWITQOTEG-UHFFFAOYSA-N
MW409.44 g/mol
LogP0.68
Rot. Bonds4

About 2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methoxy-1-methylpyridin-4-one

2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methoxy-1-methylpyridin-4-one (PubChem CID 71709956) has the molecular formula C18H20FN3O5S and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methoxy-1-methylpyridin-4-one.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methoxy-1-methylpyridin-4-one
PubChem CID71709956
Molecular FormulaC18H20FN3O5S
Molecular Weight409.44 g/mol
Exact Mass409.11
IUPAC Name2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methoxy-1-methylpyridin-4-one
SMILESCOc1cn(C)c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1=O
InChIInChI=1S/C18H20FN3O5S/c1-20-12-17(27-2)16(23)11-15(20)18(24)21-7-9-22(10-8-21)28(25,26)14-5-3-13(19)4-6-14/h3-6,11-12H,7-10H2,1-2H3
InChIKeyGMNIEVWITQOTEG-UHFFFAOYSA-N
XLogP0.68
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methoxy-1-methylpyridin-4-one?
The IUPAC name of 2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methoxy-1-methylpyridin-4-one (CID 71709956) is 2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methoxy-1-methylpyridin-4-one.
What is the SMILES notation for 2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methoxy-1-methylpyridin-4-one?
The canonical SMILES for 2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methoxy-1-methylpyridin-4-one is COc1cn(C)c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1=O.
What is the InChIKey of 2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methoxy-1-methylpyridin-4-one?
The InChIKey is GMNIEVWITQOTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O5S/c1-20-12-17(27-2)16(23)11-15(20)18(24)21-7-9-22(10-8-21)28(25,26)14-5-3-13(19)4-6-14/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methoxy-1-methylpyridin-4-one?
2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methoxy-1-methylpyridin-4-one has a molecular weight of 409.44 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methoxy-1-methylpyridin-4-one is sourced from PubChem (CID 71709956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).