3-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(3,4,5-trimethoxyphenyl)pyridazine

C27H34N4O6S — CID 121060832

IUPAC3-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(3,4,5-trimethoxyphenyl)pyridazine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4cc(OC)c(OC)c(OC)c4)nn3)CC2)cc1
InChIInChI=1S/C27H34N4O6S/c1-5-6-17-37-21-7-9-22(10-8-21)38(32,33)31-15-13-30(14-16-31)26-12-11-23(28-29-26)20-18-24(34-2)27(36-4)25(19-20)35-3/h7-12,18-19H,5-6,13-17H2,1-4H3
InChIKeyFBGAMOGLIGIDCZ-UHFFFAOYSA-N
MW542.66 g/mol
LogP3.86
Rot. Bonds11

About 3-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(3,4,5-trimethoxyphenyl)pyridazine

3-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(3,4,5-trimethoxyphenyl)pyridazine (PubChem CID 121060832) has the molecular formula C27H34N4O6S and a molecular weight of 542.66 g/mol. Its IUPAC name is 3-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(3,4,5-trimethoxyphenyl)pyridazine.

Molecular Properties

Compound Name3-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(3,4,5-trimethoxyphenyl)pyridazine
PubChem CID121060832
Molecular FormulaC27H34N4O6S
Molecular Weight542.66 g/mol
Exact Mass542.22
IUPAC Name3-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(3,4,5-trimethoxyphenyl)pyridazine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4cc(OC)c(OC)c(OC)c4)nn3)CC2)cc1
InChIInChI=1S/C27H34N4O6S/c1-5-6-17-37-21-7-9-22(10-8-21)38(32,33)31-15-13-30(14-16-31)26-12-11-23(28-29-26)20-18-24(34-2)27(36-4)25(19-20)35-3/h7-12,18-19H,5-6,13-17H2,1-4H3
InChIKeyFBGAMOGLIGIDCZ-UHFFFAOYSA-N
XLogP3.86
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(3,4,5-trimethoxyphenyl)pyridazine
CID 121060849
4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
CID 121107473
2,2,2-trifluoro-1-[5-[4-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 121060868
6-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylpyridazin-4-amine
CID 91968767
4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-propoxypyrimidine
CID 42474017
3-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyridazine
CID 121060684
3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(furan-2-yl)pyridazine
CID 25283790
3-cyclopropyl-6-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 122279744
3-(4-methoxyphenyl)-6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060911
4-[6-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-4-yl]morpholine
CID 91968904
3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylphenyl)pyridazine
CID 42110751
4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine
CID 122345029

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(3,4,5-trimethoxyphenyl)pyridazine?
The IUPAC name of 3-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(3,4,5-trimethoxyphenyl)pyridazine (CID 121060832) is 3-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(3,4,5-trimethoxyphenyl)pyridazine.
What is the SMILES notation for 3-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(3,4,5-trimethoxyphenyl)pyridazine?
The canonical SMILES for 3-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(3,4,5-trimethoxyphenyl)pyridazine is CCCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4cc(OC)c(OC)c(OC)c4)nn3)CC2)cc1.
What is the InChIKey of 3-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(3,4,5-trimethoxyphenyl)pyridazine?
The InChIKey is FBGAMOGLIGIDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O6S/c1-5-6-17-37-21-7-9-22(10-8-21)38(32,33)31-15-13-30(14-16-31)26-12-11-23(28-29-26)20-18-24(34-2)27(36-4)25(19-20)35-3/h7-12,18-19H,5-6,13-17H2,1-4H3.
What are the key properties of 3-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(3,4,5-trimethoxyphenyl)pyridazine?
3-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(3,4,5-trimethoxyphenyl)pyridazine has a molecular weight of 542.66 g/mol, XLogP of 3.86, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(3,4,5-trimethoxyphenyl)pyridazine is sourced from PubChem (CID 121060832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).