3-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyridin-4-ylpyridazine

C22H25N5O3S — CID 25283732

IUPAC3-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyridin-4-ylpyridazine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCN(c3ccc(-c4ccncc4)nn3)CC2)cc1C
InChIInChI=1S/C22H25N5O3S/c1-16-15-21(17(2)14-20(16)30-3)31(28,29)27-12-10-26(11-13-27)22-5-4-19(24-25-22)18-6-8-23-9-7-18/h4-9,14-15H,10-13H2,1-3H3
InChIKeyXJUMHHWXNVLQJJ-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.67
Rot. Bonds5

About 3-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyridin-4-ylpyridazine

3-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyridin-4-ylpyridazine (PubChem CID 25283732) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyridin-4-ylpyridazine.

Molecular Properties

Compound Name3-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyridin-4-ylpyridazine
PubChem CID25283732
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name3-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyridin-4-ylpyridazine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCN(c3ccc(-c4ccncc4)nn3)CC2)cc1C
InChIInChI=1S/C22H25N5O3S/c1-16-15-21(17(2)14-20(16)30-3)31(28,29)27-12-10-26(11-13-27)22-5-4-19(24-25-22)18-6-8-23-9-7-18/h4-9,14-15H,10-13H2,1-3H3
InChIKeyXJUMHHWXNVLQJJ-UHFFFAOYSA-N
XLogP2.67
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-cyclopropyl-6-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 119105960
3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylphenyl)pyridazine
CID 42110751
1-[6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
CID 26843188
3-piperidin-1-yl-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 7287711
3-(4-methoxyphenyl)-6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060911
4-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 122343397
4-methoxy-2,5-dimethyl-N-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]benzenesulfonamide
CID 27475907
2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-propan-2-yl-1,3,4-oxadiazole
CID 110419410
3-(4-methylpiperidin-1-yl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121052901
3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(3,4,5-trimethoxyphenyl)pyridazine
CID 121060849
2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-1,3,4-oxadiazole
CID 110419120
4-methoxy-2,5-dimethyl-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
CID 22576017

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyridin-4-ylpyridazine?
The IUPAC name of 3-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyridin-4-ylpyridazine (CID 25283732) is 3-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyridin-4-ylpyridazine.
What is the SMILES notation for 3-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyridin-4-ylpyridazine?
The canonical SMILES for 3-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyridin-4-ylpyridazine is COc1cc(C)c(S(=O)(=O)N2CCN(c3ccc(-c4ccncc4)nn3)CC2)cc1C.
What is the InChIKey of 3-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyridin-4-ylpyridazine?
The InChIKey is XJUMHHWXNVLQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-16-15-21(17(2)14-20(16)30-3)31(28,29)27-12-10-26(11-13-27)22-5-4-19(24-25-22)18-6-8-23-9-7-18/h4-9,14-15H,10-13H2,1-3H3.
What are the key properties of 3-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyridin-4-ylpyridazine?
3-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyridin-4-ylpyridazine has a molecular weight of 439.54 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyridin-4-ylpyridazine is sourced from PubChem (CID 25283732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).