3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazine

C24H33FN6O3S — CID 122337141

IUPAC3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazine
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCN(c2ccc(N3CCN(CC4CCCO4)CC3)nn2)CC1
InChIInChI=1S/C24H33FN6O3S/c1-19-17-20(25)4-5-22(19)35(32,33)31-14-12-30(13-15-31)24-7-6-23(26-27-24)29-10-8-28(9-11-29)18-21-3-2-16-34-21/h4-7,17,21H,2-3,8-16,18H2,1H3
InChIKeyYSOJSDYGLIGZFR-UHFFFAOYSA-N
MW504.63 g/mol
LogP1.74
Rot. Bonds6

About 3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazine

3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazine (PubChem CID 122337141) has the molecular formula C24H33FN6O3S and a molecular weight of 504.63 g/mol. Its IUPAC name is 3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazine.

Molecular Properties

Compound Name3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazine
PubChem CID122337141
Molecular FormulaC24H33FN6O3S
Molecular Weight504.63 g/mol
Exact Mass504.23
IUPAC Name3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazine
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCN(c2ccc(N3CCN(CC4CCCO4)CC3)nn2)CC1
InChIInChI=1S/C24H33FN6O3S/c1-19-17-20(25)4-5-22(19)35(32,33)31-14-12-30(13-15-31)24-7-6-23(26-27-24)29-10-8-28(9-11-29)18-21-3-2-16-34-21/h4-7,17,21H,2-3,8-16,18H2,1H3
InChIKeyYSOJSDYGLIGZFR-UHFFFAOYSA-N
XLogP1.74
TPSA82.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine
CID 122334812
3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyridazine
CID 122341372
3-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazine
CID 122337124
1-(2-chloro-4-methylphenyl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane
CID 124796196
4-[[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]morpholine
CID 110284731
3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
CID 122281734
1-(3,5-difluorophenyl)sulfonyl-4-(oxolan-2-ylmethyl)-1,4-diazepane
CID 47034057
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280
(4-methylthiophen-2-yl)-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336998
3-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-methylpyridazine
CID 50947962
3-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine
CID 121053085
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336996

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazine?
The IUPAC name of 3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazine (CID 122337141) is 3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazine.
What is the SMILES notation for 3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazine?
The canonical SMILES for 3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazine is Cc1cc(F)ccc1S(=O)(=O)N1CCN(c2ccc(N3CCN(CC4CCCO4)CC3)nn2)CC1.
What is the InChIKey of 3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazine?
The InChIKey is YSOJSDYGLIGZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN6O3S/c1-19-17-20(25)4-5-22(19)35(32,33)31-14-12-30(13-15-31)24-7-6-23(26-27-24)29-10-8-28(9-11-29)18-21-3-2-16-34-21/h4-7,17,21H,2-3,8-16,18H2,1H3.
What are the key properties of 3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazine?
3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazine has a molecular weight of 504.63 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazine is sourced from PubChem (CID 122337141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).