3-(4-pyridazin-4-ylpiperazin-1-yl)sulfonylbenzonitrile

C15H15N5O2S — CID 136571304

IUPAC3-(4-pyridazin-4-ylpiperazin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCN(c3ccnnc3)CC2)c1
InChIInChI=1S/C15H15N5O2S/c16-11-13-2-1-3-15(10-13)23(21,22)20-8-6-19(7-9-20)14-4-5-17-18-12-14/h1-5,10,12H,6-9H2
InChIKeyKHWHYHDSODAUNM-UHFFFAOYSA-N
MW329.39 g/mol
LogP0.86
Rot. Bonds3

About 3-(4-pyridazin-4-ylpiperazin-1-yl)sulfonylbenzonitrile

3-(4-pyridazin-4-ylpiperazin-1-yl)sulfonylbenzonitrile (PubChem CID 136571304) has the molecular formula C15H15N5O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is 3-(4-pyridazin-4-ylpiperazin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name3-(4-pyridazin-4-ylpiperazin-1-yl)sulfonylbenzonitrile
PubChem CID136571304
Molecular FormulaC15H15N5O2S
Molecular Weight329.39 g/mol
Exact Mass329.09
IUPAC Name3-(4-pyridazin-4-ylpiperazin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCN(c3ccnnc3)CC2)c1
InChIInChI=1S/C15H15N5O2S/c16-11-13-2-1-3-15(10-13)23(21,22)20-8-6-19(7-9-20)14-4-5-17-18-12-14/h1-5,10,12H,6-9H2
InChIKeyKHWHYHDSODAUNM-UHFFFAOYSA-N
XLogP0.86
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3376682
3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
CID 7975716
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3714109
3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 86928453
3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46646959
3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 3726995
4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703429
3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 62898760
3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26541846
3-[4-methyl-4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 115304710
3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 55132313
3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 61227022

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyridazin-4-ylpiperazin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 3-(4-pyridazin-4-ylpiperazin-1-yl)sulfonylbenzonitrile (CID 136571304) is 3-(4-pyridazin-4-ylpiperazin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 3-(4-pyridazin-4-ylpiperazin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 3-(4-pyridazin-4-ylpiperazin-1-yl)sulfonylbenzonitrile is N#Cc1cccc(S(=O)(=O)N2CCN(c3ccnnc3)CC2)c1.
What is the InChIKey of 3-(4-pyridazin-4-ylpiperazin-1-yl)sulfonylbenzonitrile?
The InChIKey is KHWHYHDSODAUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S/c16-11-13-2-1-3-15(10-13)23(21,22)20-8-6-19(7-9-20)14-4-5-17-18-12-14/h1-5,10,12H,6-9H2.
What are the key properties of 3-(4-pyridazin-4-ylpiperazin-1-yl)sulfonylbenzonitrile?
3-(4-pyridazin-4-ylpiperazin-1-yl)sulfonylbenzonitrile has a molecular weight of 329.39 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyridazin-4-ylpiperazin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 136571304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).