3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-ethylpiperazin-1-yl)pyridazine

C22H32N6O2S — CID 26843202

IUPAC3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-ethylpiperazin-1-yl)pyridazine
SMILESCCN1CCN(c2ccc(N3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)nn2)CC1
InChIInChI=1S/C22H32N6O2S/c1-4-25-9-11-26(12-10-25)21-7-8-22(24-23-21)27-13-15-28(16-14-27)31(29,30)20-6-5-18(2)19(3)17-20/h5-8,17H,4,9-16H2,1-3H3
InChIKeyOTSGEKQFKAOEAD-UHFFFAOYSA-N
MW444.61 g/mol
LogP1.75
Rot. Bonds5

About 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-ethylpiperazin-1-yl)pyridazine

3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-ethylpiperazin-1-yl)pyridazine (PubChem CID 26843202) has the molecular formula C22H32N6O2S and a molecular weight of 444.61 g/mol. Its IUPAC name is 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-ethylpiperazin-1-yl)pyridazine.

Molecular Properties

Compound Name3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-ethylpiperazin-1-yl)pyridazine
PubChem CID26843202
Molecular FormulaC22H32N6O2S
Molecular Weight444.61 g/mol
Exact Mass444.23
IUPAC Name3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-ethylpiperazin-1-yl)pyridazine
SMILESCCN1CCN(c2ccc(N3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)nn2)CC1
InChIInChI=1S/C22H32N6O2S/c1-4-25-9-11-26(12-10-25)21-7-8-22(24-23-21)27-13-15-28(16-14-27)31(29,30)20-6-5-18(2)19(3)17-20/h5-8,17H,4,9-16H2,1-3H3
InChIKeyOTSGEKQFKAOEAD-UHFFFAOYSA-N
XLogP1.75
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-ethylpiperazin-1-yl)pyridazine?
The IUPAC name of 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-ethylpiperazin-1-yl)pyridazine (CID 26843202) is 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-ethylpiperazin-1-yl)pyridazine.
What is the SMILES notation for 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-ethylpiperazin-1-yl)pyridazine?
The canonical SMILES for 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-ethylpiperazin-1-yl)pyridazine is CCN1CCN(c2ccc(N3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)nn2)CC1.
What is the InChIKey of 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-ethylpiperazin-1-yl)pyridazine?
The InChIKey is OTSGEKQFKAOEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2S/c1-4-25-9-11-26(12-10-25)21-7-8-22(24-23-21)27-13-15-28(16-14-27)31(29,30)20-6-5-18(2)19(3)17-20/h5-8,17H,4,9-16H2,1-3H3.
What are the key properties of 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-ethylpiperazin-1-yl)pyridazine?
3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-ethylpiperazin-1-yl)pyridazine has a molecular weight of 444.61 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-ethylpiperazin-1-yl)pyridazine is sourced from PubChem (CID 26843202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).