3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylpiperidin-1-yl)pyridazine

C22H30BrN5O3S — CID 121053208

IUPAC3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylpiperidin-1-yl)pyridazine
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccc(N3CCCCC3C)nn2)CC1
InChIInChI=1S/C22H30BrN5O3S/c1-3-31-19-8-7-18(23)16-20(19)32(29,30)27-14-12-26(13-15-27)21-9-10-22(25-24-21)28-11-5-4-6-17(28)2/h7-10,16-17H,3-6,11-15H2,1-2H3
InChIKeyTUYLRKJJERHHFS-UHFFFAOYSA-N
MW524.49 g/mol
LogP3.53
Rot. Bonds6

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

3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylpiperidin-1-yl)pyridazine (PubChem CID 121053208) has the molecular formula C22H30BrN5O3S and a molecular weight of 524.49 g/mol. Its IUPAC name is 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylpiperidin-1-yl)pyridazine.

Molecular Properties

Compound Name3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylpiperidin-1-yl)pyridazine
PubChem CID121053208
Molecular FormulaC22H30BrN5O3S
Molecular Weight524.49 g/mol
Exact Mass523.13
IUPAC Name3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylpiperidin-1-yl)pyridazine
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccc(N3CCCCC3C)nn2)CC1
InChIInChI=1S/C22H30BrN5O3S/c1-3-31-19-8-7-18(23)16-20(19)32(29,30)27-14-12-26(13-15-27)21-9-10-22(25-24-21)28-11-5-4-6-17(28)2/h7-10,16-17H,3-6,11-15H2,1-2H3
InChIKeyTUYLRKJJERHHFS-UHFFFAOYSA-N
XLogP3.53
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.49
LogP ≤ 53.53
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
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
2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 2377022
1-(5-bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2378712
3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(2-methylpiperidin-1-yl)pyridazine
CID 121053202
(3S)-1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperidine
CID 27211044
1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 1184062
3-(2-methylpiperidin-1-yl)-6-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]pyridazine
CID 122335925
4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine
CID 90517145
3-(2-methylpiperidin-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121052879
3-(2-methylpiperidin-1-yl)-6-[4-(4-phenoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121053184

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylpiperidin-1-yl)pyridazine?
The IUPAC name of 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylpiperidin-1-yl)pyridazine (CID 121053208) is 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylpiperidin-1-yl)pyridazine.
What is the SMILES notation for 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylpiperidin-1-yl)pyridazine?
The canonical SMILES for 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylpiperidin-1-yl)pyridazine is CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccc(N3CCCCC3C)nn2)CC1.
What is the InChIKey of 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylpiperidin-1-yl)pyridazine?
The InChIKey is TUYLRKJJERHHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN5O3S/c1-3-31-19-8-7-18(23)16-20(19)32(29,30)27-14-12-26(13-15-27)21-9-10-22(25-24-21)28-11-5-4-6-17(28)2/h7-10,16-17H,3-6,11-15H2,1-2H3.
What are the key properties of 3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylpiperidin-1-yl)pyridazine?
3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylpiperidin-1-yl)pyridazine has a molecular weight of 524.49 g/mol, XLogP of 3.53, 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-(2-methylpiperidin-1-yl)pyridazine is sourced from PubChem (CID 121053208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).