2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one

C23H23FN4O4S — CID 53073512

IUPAC2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one
SMILESCc1ccc(S(=O)(=O)c2ccc(=O)n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C23H23FN4O4S/c1-17-2-8-20(9-3-17)33(31,32)21-10-11-22(29)28(25-21)16-23(30)27-14-12-26(13-15-27)19-6-4-18(24)5-7-19/h2-11H,12-16H2,1H3
InChIKeyYRQFFJGBVJZDCU-UHFFFAOYSA-N
MW470.53 g/mol
LogP1.87
Rot. Bonds5

About 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one

2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one (PubChem CID 53073512) has the molecular formula C23H23FN4O4S and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one
PubChem CID53073512
Molecular FormulaC23H23FN4O4S
Molecular Weight470.53 g/mol
Exact Mass470.14
IUPAC Name2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one
SMILESCc1ccc(S(=O)(=O)c2ccc(=O)n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C23H23FN4O4S/c1-17-2-8-20(9-3-17)33(31,32)21-10-11-22(29)28(25-21)16-23(30)27-14-12-26(13-15-27)19-6-4-18(24)5-7-19/h2-11H,12-16H2,1H3
InChIKeyYRQFFJGBVJZDCU-UHFFFAOYSA-N
XLogP1.87
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone
CID 6459911
2-[3-(4-methylphenyl)sulfonyl-6-oxopyridazin-1-yl]-N-propan-2-ylacetamide
CID 53073514
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-iodo-3,5-dimethylpyrazol-1-yl)ethanone
CID 21071008
6-(4-fluorophenyl)-2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyridazin-3-one
CID 121051551
6-(4-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pyridazin-3-one
CID 7664521
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 1370410
2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one
CID 83277239
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 1121259
2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 53073457
(5S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 9207232
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)methylsulfanyl]propan-1-one
CID 4086403

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one?
The IUPAC name of 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one (CID 53073512) is 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one.
What is the SMILES notation for 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one?
The canonical SMILES for 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one is Cc1ccc(S(=O)(=O)c2ccc(=O)n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)n2)cc1.
What is the InChIKey of 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one?
The InChIKey is YRQFFJGBVJZDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O4S/c1-17-2-8-20(9-3-17)33(31,32)21-10-11-22(29)28(25-21)16-23(30)27-14-12-26(13-15-27)19-6-4-18(24)5-7-19/h2-11H,12-16H2,1H3.
What are the key properties of 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one?
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one has a molecular weight of 470.53 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one is sourced from PubChem (CID 53073512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).