3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine

C21H22BrN5O3S — CID 90490637

IUPAC3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccc(-c3ccccn3)nn2)CC1
InChIInChI=1S/C21H22BrN5O3S/c1-2-30-19-8-6-16(22)15-20(19)31(28,29)27-13-11-26(12-14-27)21-9-7-18(24-25-21)17-5-3-4-10-23-17/h3-10,15H,2,11-14H2,1H3
InChIKeyRJSBEUJCXASGRA-UHFFFAOYSA-N
MW504.41 g/mol
LogP3.21
Rot. Bonds6

About 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine

3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine (PubChem CID 90490637) has the molecular formula C21H22BrN5O3S and a molecular weight of 504.41 g/mol. Its IUPAC name is 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine.

Molecular Properties

Compound Name3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine
PubChem CID90490637
Molecular FormulaC21H22BrN5O3S
Molecular Weight504.41 g/mol
Exact Mass503.06
IUPAC Name3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccc(-c3ccccn3)nn2)CC1
InChIInChI=1S/C21H22BrN5O3S/c1-2-30-19-8-6-16(22)15-20(19)31(28,29)27-13-11-26(12-14-27)21-9-7-18(24-25-21)17-5-3-4-10-23-17/h3-10,15H,2,11-14H2,1H3
InChIKeyRJSBEUJCXASGRA-UHFFFAOYSA-N
XLogP3.21
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060936
2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 2377022
3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine
CID 90490660
3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylpiperidin-1-yl)pyridazine
CID 121053208
3-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine
CID 90490634
4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 122343998
3-(4-methylsulfonylpiperazin-1-yl)-6-pyridin-2-ylpyridazine
CID 25283779
4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine
CID 121035215
4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine
CID 90517145
3-(4-propan-2-ylsulfonylpiperazin-1-yl)-6-pyridin-2-ylpyridazine
CID 121058580
3-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine
CID 90490653
1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 1184062

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine?
The IUPAC name of 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine (CID 90490637) is 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine.
What is the SMILES notation for 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine?
The canonical SMILES for 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine is CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccc(-c3ccccn3)nn2)CC1.
What is the InChIKey of 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine?
The InChIKey is RJSBEUJCXASGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O3S/c1-2-30-19-8-6-16(22)15-20(19)31(28,29)27-13-11-26(12-14-27)21-9-7-18(24-25-21)17-5-3-4-10-23-17/h3-10,15H,2,11-14H2,1H3.
What are the key properties of 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine?
3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine has a molecular weight of 504.41 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine is sourced from PubChem (CID 90490637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).