3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine

C16H19BrN4O3S — CID 121060936

IUPAC3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2cccnn2)CC1
InChIInChI=1S/C16H19BrN4O3S/c1-2-24-14-6-5-13(17)12-15(14)25(22,23)21-10-8-20(9-11-21)16-4-3-7-18-19-16/h3-7,12H,2,8-11H2,1H3
InChIKeyXPFWOVKWYJKZON-UHFFFAOYSA-N
MW427.32 g/mol
LogP2.15
Rot. Bonds5

About 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine

3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine (PubChem CID 121060936) has the molecular formula C16H19BrN4O3S and a molecular weight of 427.32 g/mol. Its IUPAC name is 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine.

Molecular Properties

Compound Name3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
PubChem CID121060936
Molecular FormulaC16H19BrN4O3S
Molecular Weight427.32 g/mol
Exact Mass426.04
IUPAC Name3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2cccnn2)CC1
InChIInChI=1S/C16H19BrN4O3S/c1-2-24-14-6-5-13(17)12-15(14)25(22,23)21-10-8-20(9-11-21)16-4-3-7-18-19-16/h3-7,12H,2,8-11H2,1H3
InChIKeyXPFWOVKWYJKZON-UHFFFAOYSA-N
XLogP2.15
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(2,5-diethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060962
2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 2377022
3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine
CID 90490637
4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 122343998
3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylpiperidin-1-yl)pyridazine
CID 121053208
1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 1184062
4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine
CID 121035215
3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060928
3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060951
4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine
CID 90517145
1-(5-bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2378712
1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazin-4-ium
CID 4280017

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine?
The IUPAC name of 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine (CID 121060936) is 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine.
What is the SMILES notation for 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine?
The canonical SMILES for 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine is CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2cccnn2)CC1.
What is the InChIKey of 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine?
The InChIKey is XPFWOVKWYJKZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O3S/c1-2-24-14-6-5-13(17)12-15(14)25(22,23)21-10-8-20(9-11-21)16-4-3-7-18-19-16/h3-7,12H,2,8-11H2,1H3.
What are the key properties of 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine?
3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine has a molecular weight of 427.32 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine is sourced from PubChem (CID 121060936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).