4-[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]sulfonylbenzonitrile

C15H14ClN5O3S — CID 46555870

IUPAC4-[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(c3cn[nH]c(=O)c3Cl)CC2)cc1
InChIInChI=1S/C15H14ClN5O3S/c16-14-13(10-18-19-15(14)22)20-5-7-21(8-6-20)25(23,24)12-3-1-11(9-17)2-4-12/h1-4,10H,5-8H2,(H,19,22)
InChIKeyVSRIEOBVOVOKIQ-UHFFFAOYSA-N
MW379.83 g/mol
LogP0.81
Rot. Bonds3

About 4-[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]sulfonylbenzonitrile

4-[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 46555870) has the molecular formula C15H14ClN5O3S and a molecular weight of 379.83 g/mol. Its IUPAC name is 4-[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID46555870
Molecular FormulaC15H14ClN5O3S
Molecular Weight379.83 g/mol
Exact Mass379.05
IUPAC Name4-[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(c3cn[nH]c(=O)c3Cl)CC2)cc1
InChIInChI=1S/C15H14ClN5O3S/c16-14-13(10-18-19-15(14)22)20-5-7-21(8-6-20)25(23,24)12-3-1-11(9-17)2-4-12/h1-4,10H,5-8H2,(H,19,22)
InChIKeyVSRIEOBVOVOKIQ-UHFFFAOYSA-N
XLogP0.81
TPSA110.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.83
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1H-pyridazin-6-one
CID 26436355
5-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-pyridazin-6-one
CID 134038856
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3436716
4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133466185
4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34911945
4-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 133396512
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 51178795
4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 3714840
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 69370902
4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703622
4-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 53189592
4-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113081105

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]sulfonylbenzonitrile (CID 46555870) is 4-[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCN(c3cn[nH]c(=O)c3Cl)CC2)cc1.
What is the InChIKey of 4-[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is VSRIEOBVOVOKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O3S/c16-14-13(10-18-19-15(14)22)20-5-7-21(8-6-20)25(23,24)12-3-1-11(9-17)2-4-12/h1-4,10H,5-8H2,(H,19,22).
What are the key properties of 4-[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]sulfonylbenzonitrile?
4-[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 379.83 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 46555870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).