2-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one

C17H18FN3O4S — CID 71808830

IUPAC2-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one
SMILESO=C(Cn1ncccc1=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H18FN3O4S/c18-13-3-5-14(6-4-13)26(24,25)15-7-10-20(11-8-15)17(23)12-21-16(22)2-1-9-19-21/h1-6,9,15H,7-8,10-12H2
InChIKeyFCQJTSWSRAIYBF-UHFFFAOYSA-N
MW379.41 g/mol
LogP0.85
Rot. Bonds4

About 2-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one

2-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one (PubChem CID 71808830) has the molecular formula C17H18FN3O4S and a molecular weight of 379.41 g/mol. Its IUPAC name is 2-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one
PubChem CID71808830
Molecular FormulaC17H18FN3O4S
Molecular Weight379.41 g/mol
Exact Mass379.10
IUPAC Name2-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one
SMILESO=C(Cn1ncccc1=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H18FN3O4S/c18-13-3-5-14(6-4-13)26(24,25)15-7-10-20(11-8-15)17(23)12-21-16(22)2-1-9-19-21/h1-6,9,15H,7-8,10-12H2
InChIKeyFCQJTSWSRAIYBF-UHFFFAOYSA-N
XLogP0.85
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one?
The IUPAC name of 2-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one (CID 71808830) is 2-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one.
What is the SMILES notation for 2-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one?
The canonical SMILES for 2-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one is O=C(Cn1ncccc1=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one?
The InChIKey is FCQJTSWSRAIYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4S/c18-13-3-5-14(6-4-13)26(24,25)15-7-10-20(11-8-15)17(23)12-21-16(22)2-1-9-19-21/h1-6,9,15H,7-8,10-12H2.
What are the key properties of 2-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one?
2-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one has a molecular weight of 379.41 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one is sourced from PubChem (CID 71808830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).