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

C21H21FN4O4S — CID 53054083

IUPAC3-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-1H-pyridazin-6-one
SMILESCOc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H21FN4O4S/c1-30-19-8-6-15(17-7-9-21(27)24-23-17)14-20(19)31(28,29)26-12-10-25(11-13-26)18-5-3-2-4-16(18)22/h2-9,14H,10-13H2,1H3,(H,24,27)
InChIKeyMMNKOSWKWWGAIA-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.10
Rot. Bonds5

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

3-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-1H-pyridazin-6-one (PubChem CID 53054083) has the molecular formula C21H21FN4O4S and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-1H-pyridazin-6-one
PubChem CID53054083
Molecular FormulaC21H21FN4O4S
Molecular Weight444.49 g/mol
Exact Mass444.13
IUPAC Name3-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-1H-pyridazin-6-one
SMILESCOc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H21FN4O4S/c1-30-19-8-6-15(17-7-9-21(27)24-23-17)14-20(19)31(28,29)26-12-10-25(11-13-26)18-5-3-2-4-16(18)22/h2-9,14H,10-13H2,1H3,(H,24,27)
InChIKeyMMNKOSWKWWGAIA-UHFFFAOYSA-N
XLogP2.10
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-2-methyl-1,3-oxazole
CID 20959028
4-[4-ethoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-thiazole
CID 53117991
1-[2-methoxy-5-(1H-pyrazol-4-yl)phenyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)piperazine
CID 171908447
1-(4-fluoro-2-methoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1085530
1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-phenylpiperazine
CID 1085531
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-ethylphenyl]-1H-pyridazin-6-one
CID 20930607
5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-3-methyl-1,2-oxazole
CID 20935061
1-(3,4-dichloro-2-methoxyphenyl)sulfonyl-4-(2-fluorophenyl)piperazine
CID 2178853
4-methoxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 2456144
2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113080892
3-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-1H-pyridazin-6-one
CID 53023955
1-(2,4-difluorophenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine
CID 113079942

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-1H-pyridazin-6-one (CID 53054083) is 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-1H-pyridazin-6-one is COc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-1H-pyridazin-6-one?
The InChIKey is MMNKOSWKWWGAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S/c1-30-19-8-6-15(17-7-9-21(27)24-23-17)14-20(19)31(28,29)26-12-10-25(11-13-26)18-5-3-2-4-16(18)22/h2-9,14H,10-13H2,1H3,(H,24,27).
What are the key properties of 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-1H-pyridazin-6-one?
3-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-1H-pyridazin-6-one has a molecular weight of 444.49 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-1H-pyridazin-6-one is sourced from PubChem (CID 53054083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).