3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-ethylphenyl]-1H-pyridazin-6-one

C22H23ClN4O3S — CID 20930607

IUPAC3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-ethylphenyl]-1H-pyridazin-6-one
SMILESCCc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H23ClN4O3S/c1-2-16-6-7-17(20-8-9-22(28)25-24-20)14-21(16)31(29,30)27-12-10-26(11-13-27)19-5-3-4-18(23)15-19/h3-9,14-15H,2,10-13H2,1H3,(H,25,28)
InChIKeyKDGOVDIHUKNIJV-UHFFFAOYSA-N
MW458.97 g/mol
LogP3.16
Rot. Bonds5

About 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-ethylphenyl]-1H-pyridazin-6-one

3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-ethylphenyl]-1H-pyridazin-6-one (PubChem CID 20930607) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-ethylphenyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-ethylphenyl]-1H-pyridazin-6-one
PubChem CID20930607
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Name3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-ethylphenyl]-1H-pyridazin-6-one
SMILESCCc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H23ClN4O3S/c1-2-16-6-7-17(20-8-9-22(28)25-24-20)14-21(16)31(29,30)27-12-10-26(11-13-27)19-5-3-4-18(23)15-19/h3-9,14-15H,2,10-13H2,1H3,(H,25,28)
InChIKeyKDGOVDIHUKNIJV-UHFFFAOYSA-N
XLogP3.16
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chloro-4-ethylphenyl)-1H-pyridazin-6-one
CID 21406312
3-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-1H-pyridazin-6-one
CID 53023955
1-(3-chlorophenyl)-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
CID 17372732
ethyl 1-[2-ethyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylpiperidine-3-carboxylate
CID 53004384
3-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1H-pyridazin-6-one
CID 50763983
3-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-1H-pyridazin-6-one
CID 53054083
methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-ethyl-1H-pyrazole-4-carboxylate
CID 71823788
1-(3-chlorophenyl)-4-(5-ethylthiophen-2-yl)sulfonylpiperazine
CID 113076664
1-(3-chlorophenyl)-4-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonylpiperazine
CID 20947441
5-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole
CID 20958920
5-bromo-3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylpyridin-2-amine
CID 22515867
1-(3-chlorophenyl)-4-[2,5-dimethyl-4-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpiperazine
CID 50842835

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-ethylphenyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-ethylphenyl]-1H-pyridazin-6-one (CID 20930607) is 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-ethylphenyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-ethylphenyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-ethylphenyl]-1H-pyridazin-6-one is CCc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-ethylphenyl]-1H-pyridazin-6-one?
The InChIKey is KDGOVDIHUKNIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-2-16-6-7-17(20-8-9-22(28)25-24-20)14-21(16)31(29,30)27-12-10-26(11-13-27)19-5-3-4-18(23)15-19/h3-9,14-15H,2,10-13H2,1H3,(H,25,28).
What are the key properties of 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-ethylphenyl]-1H-pyridazin-6-one?
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-ethylphenyl]-1H-pyridazin-6-one has a molecular weight of 458.97 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-ethylphenyl]-1H-pyridazin-6-one is sourced from PubChem (CID 20930607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).