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

C23H23FN4O4S — CID 52905746

IUPAC2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one
SMILESCc1ccc(S(=O)(=O)c2ccc(=O)n(CC(=O)N3CCN(c4ccccc4F)CC3)n2)cc1
InChIInChI=1S/C23H23FN4O4S/c1-17-6-8-18(9-7-17)33(31,32)21-10-11-22(29)28(25-21)16-23(30)27-14-12-26(13-15-27)20-5-3-2-4-19(20)24/h2-11H,12-16H2,1H3
InChIKeyJRNVVCSBZHEMIM-UHFFFAOYSA-N
MW470.53 g/mol
LogP1.87
Rot. Bonds5

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

2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one (PubChem CID 52905746) has the molecular formula C23H23FN4O4S and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one
PubChem CID52905746
Molecular FormulaC23H23FN4O4S
Molecular Weight470.53 g/mol
Exact Mass470.14
IUPAC Name2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one
SMILESCc1ccc(S(=O)(=O)c2ccc(=O)n(CC(=O)N3CCN(c4ccccc4F)CC3)n2)cc1
InChIInChI=1S/C23H23FN4O4S/c1-17-6-8-18(9-7-17)33(31,32)21-10-11-22(29)28(25-21)16-23(30)27-14-12-26(13-15-27)20-5-3-2-4-19(20)24/h2-11H,12-16H2,1H3
InChIKeyJRNVVCSBZHEMIM-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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one?
The IUPAC name of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one (CID 52905746) is 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one.
What is the SMILES notation for 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one?
The canonical SMILES for 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one is Cc1ccc(S(=O)(=O)c2ccc(=O)n(CC(=O)N3CCN(c4ccccc4F)CC3)n2)cc1.
What is the InChIKey of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one?
The InChIKey is JRNVVCSBZHEMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O4S/c1-17-6-8-18(9-7-17)33(31,32)21-10-11-22(29)28(25-21)16-23(30)27-14-12-26(13-15-27)20-5-3-2-4-19(20)24/h2-11H,12-16H2,1H3.
What are the key properties of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one?
2-[2-[4-(2-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-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one is sourced from PubChem (CID 52905746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).