3-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one

C18H17FN4O3S2 — CID 20939792

IUPAC3-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)s2)n[nH]1
InChIInChI=1S/C18H17FN4O3S2/c19-13-1-3-14(4-2-13)22-9-11-23(12-10-22)28(25,26)18-8-6-16(27-18)15-5-7-17(24)21-20-15/h1-8H,9-12H2,(H,21,24)
InChIKeyLXUPGRCXJWYRCJ-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.15
Rot. Bonds4

About 3-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one

3-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (PubChem CID 20939792) has the molecular formula C18H17FN4O3S2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
PubChem CID20939792
Molecular FormulaC18H17FN4O3S2
Molecular Weight420.49 g/mol
Exact Mass420.07
IUPAC Name3-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)s2)n[nH]1
InChIInChI=1S/C18H17FN4O3S2/c19-13-1-3-14(4-2-13)22-9-11-23(12-10-22)28(25,26)18-8-6-16(27-18)15-5-7-17(24)21-20-15/h1-8H,9-12H2,(H,21,24)
InChIKeyLXUPGRCXJWYRCJ-UHFFFAOYSA-N
XLogP2.15
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-Difluorophenyl)-1-{[5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophen-2-YL]sulfonyl}pyrrolidine-2-carboxamide
CID 20926922
Ethyl 3-[N-phenyl5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamido]propanoate
CID 24790916
2-[N-Methyl5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamido]-N-(2-methylphenyl)acetamide
CID 20926912
N-(4-fluorophenyl)-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
CID 20969996
N-(2-Ethylphenyl)-2-[N-methyl5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamido]acetamide
CID 20926906
2-{4-[4-(p-fluorophenyl)-1-piperazinyl]-4-oxobutyl}-6-(2-thienyl)-3(2H)-pyridazinone
CID 25854435
N-(4-(N-(2-(6-oxo-3-(thiophen-2-yl)pyridazin-1(6H)-yl)ethyl)sulfamoyl)phenyl)propionamide
CID 16905829
6-{5-[(4-Phenylpiperazin-1-YL)sulfonyl]thiophen-2-YL}-2,3-dihydropyridazin-3-one
CID 20923024
6-[5-(3,4-dihydroquinolin-1(2H)-ylsulfonyl)thien-2-yl]pyridazin-3(2H)-one
CID 20923032
4-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonyl-1,3-dihydroquinoxalin-2-one
CID 20970033
4-[6-oxo-3-(thiophen-2-yl)-1,6-dihydropyridazin-1-yl]-N-(4-sulfamoylphenyl)butanamide
CID 25854572
4-Amino-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one
CID 16676540

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (CID 20939792) is 3-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is O=c1ccc(-c2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)s2)n[nH]1.
What is the InChIKey of 3-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The InChIKey is LXUPGRCXJWYRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S2/c19-13-1-3-14(4-2-13)22-9-11-23(12-10-22)28(25,26)18-8-6-16(27-18)15-5-7-17(24)21-20-15/h1-8H,9-12H2,(H,21,24).
What are the key properties of 3-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
3-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one has a molecular weight of 420.49 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 20939792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).