4-[3-chloro-5-(4-methylsulfonylpiperazin-1-yl)-6-oxopyridazin-1-yl]benzonitrile

C16H16ClN5O3S — CID 171743887

IUPAC4-[3-chloro-5-(4-methylsulfonylpiperazin-1-yl)-6-oxopyridazin-1-yl]benzonitrile
SMILESCS(=O)(=O)N1CCN(c2cc(Cl)nn(-c3ccc(C#N)cc3)c2=O)CC1
InChIInChI=1S/C16H16ClN5O3S/c1-26(24,25)21-8-6-20(7-9-21)14-10-15(17)19-22(16(14)23)13-4-2-12(11-18)3-5-13/h2-5,10H,6-9H2,1H3
InChIKeyLMPZMHJPVWFKPF-UHFFFAOYSA-N
MW393.86 g/mol
LogP0.84
Rot. Bonds3

About 4-[3-chloro-5-(4-methylsulfonylpiperazin-1-yl)-6-oxopyridazin-1-yl]benzonitrile

4-[3-chloro-5-(4-methylsulfonylpiperazin-1-yl)-6-oxopyridazin-1-yl]benzonitrile (PubChem CID 171743887) has the molecular formula C16H16ClN5O3S and a molecular weight of 393.86 g/mol. Its IUPAC name is 4-[3-chloro-5-(4-methylsulfonylpiperazin-1-yl)-6-oxopyridazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-chloro-5-(4-methylsulfonylpiperazin-1-yl)-6-oxopyridazin-1-yl]benzonitrile
PubChem CID171743887
Molecular FormulaC16H16ClN5O3S
Molecular Weight393.86 g/mol
Exact Mass393.07
IUPAC Name4-[3-chloro-5-(4-methylsulfonylpiperazin-1-yl)-6-oxopyridazin-1-yl]benzonitrile
SMILESCS(=O)(=O)N1CCN(c2cc(Cl)nn(-c3ccc(C#N)cc3)c2=O)CC1
InChIInChI=1S/C16H16ClN5O3S/c1-26(24,25)21-8-6-20(7-9-21)14-10-15(17)19-22(16(14)23)13-4-2-12(11-18)3-5-13/h2-5,10H,6-9H2,1H3
InChIKeyLMPZMHJPVWFKPF-UHFFFAOYSA-N
XLogP0.84
TPSA99.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.86
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-bromo-5-(4-methylsulfonylpiperazin-1-yl)benzonitrile
CID 102816322
4-[3-(4-methylsulfonylpiperazin-1-yl)-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile
CID 146242914
4-[4-(4-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703269
4-[4-(2,4,6-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55872059
4-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113081105
1-(5-chloro-2-methylphenyl)-4-methylsulfonylpiperazine
CID 900483
1-(4-chloro-2-methylphenyl)-4-methylsulfonylpiperazine
CID 110357995
4-[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 46555870
4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113081099
1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 2855626
3-chloro-6-(4-methylsulfonylpiperazin-1-yl)pyridazine
CID 55025868
4-(4-butylsulfonylpiperazin-1-yl)benzonitrile
CID 113081083

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(4-methylsulfonylpiperazin-1-yl)-6-oxopyridazin-1-yl]benzonitrile?
The IUPAC name of 4-[3-chloro-5-(4-methylsulfonylpiperazin-1-yl)-6-oxopyridazin-1-yl]benzonitrile (CID 171743887) is 4-[3-chloro-5-(4-methylsulfonylpiperazin-1-yl)-6-oxopyridazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-chloro-5-(4-methylsulfonylpiperazin-1-yl)-6-oxopyridazin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-chloro-5-(4-methylsulfonylpiperazin-1-yl)-6-oxopyridazin-1-yl]benzonitrile is CS(=O)(=O)N1CCN(c2cc(Cl)nn(-c3ccc(C#N)cc3)c2=O)CC1.
What is the InChIKey of 4-[3-chloro-5-(4-methylsulfonylpiperazin-1-yl)-6-oxopyridazin-1-yl]benzonitrile?
The InChIKey is LMPZMHJPVWFKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O3S/c1-26(24,25)21-8-6-20(7-9-21)14-10-15(17)19-22(16(14)23)13-4-2-12(11-18)3-5-13/h2-5,10H,6-9H2,1H3.
What are the key properties of 4-[3-chloro-5-(4-methylsulfonylpiperazin-1-yl)-6-oxopyridazin-1-yl]benzonitrile?
4-[3-chloro-5-(4-methylsulfonylpiperazin-1-yl)-6-oxopyridazin-1-yl]benzonitrile has a molecular weight of 393.86 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(4-methylsulfonylpiperazin-1-yl)-6-oxopyridazin-1-yl]benzonitrile is sourced from PubChem (CID 171743887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).