3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-6-thiophen-2-ylpyridazine

C19H19FN4O2S2 — CID 25283862

IUPAC3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-6-thiophen-2-ylpyridazine
SMILESCc1cc(S(=O)(=O)N2CCN(c3ccc(-c4cccs4)nn3)CC2)ccc1F
InChIInChI=1S/C19H19FN4O2S2/c1-14-13-15(4-5-16(14)20)28(25,26)24-10-8-23(9-11-24)19-7-6-17(21-22-19)18-3-2-12-27-18/h2-7,12-13H,8-11H2,1H3
InChIKeyMBQYLLQOEUIFGN-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.16
Rot. Bonds4

About 3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-6-thiophen-2-ylpyridazine

3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-6-thiophen-2-ylpyridazine (PubChem CID 25283862) has the molecular formula C19H19FN4O2S2 and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-6-thiophen-2-ylpyridazine.

Molecular Properties

Compound Name3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-6-thiophen-2-ylpyridazine
PubChem CID25283862
Molecular FormulaC19H19FN4O2S2
Molecular Weight418.52 g/mol
Exact Mass418.09
IUPAC Name3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-6-thiophen-2-ylpyridazine
SMILESCc1cc(S(=O)(=O)N2CCN(c3ccc(-c4cccs4)nn3)CC2)ccc1F
InChIInChI=1S/C19H19FN4O2S2/c1-14-13-15(4-5-16(14)20)28(25,26)24-10-8-23(9-11-24)19-7-6-17(21-22-19)18-3-2-12-27-18/h2-7,12-13H,8-11H2,1H3
InChIKeyMBQYLLQOEUIFGN-UHFFFAOYSA-N
XLogP3.16
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-6-thiophen-2-ylpyridazine?
The IUPAC name of 3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-6-thiophen-2-ylpyridazine (CID 25283862) is 3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-6-thiophen-2-ylpyridazine.
What is the SMILES notation for 3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-6-thiophen-2-ylpyridazine?
The canonical SMILES for 3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-6-thiophen-2-ylpyridazine is Cc1cc(S(=O)(=O)N2CCN(c3ccc(-c4cccs4)nn3)CC2)ccc1F.
What is the InChIKey of 3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-6-thiophen-2-ylpyridazine?
The InChIKey is MBQYLLQOEUIFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2S2/c1-14-13-15(4-5-16(14)20)28(25,26)24-10-8-23(9-11-24)19-7-6-17(21-22-19)18-3-2-12-27-18/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-6-thiophen-2-ylpyridazine?
3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-6-thiophen-2-ylpyridazine has a molecular weight of 418.52 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-6-thiophen-2-ylpyridazine is sourced from PubChem (CID 25283862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).