3-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine

C22H23N5O2S — CID 90490687

IUPAC3-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine
SMILESCc1ccc(/C=C/S(=O)(=O)N2CCN(c3ccc(-c4ccccn4)nn3)CC2)cc1
InChIInChI=1S/C22H23N5O2S/c1-18-5-7-19(8-6-18)11-17-30(28,29)27-15-13-26(14-16-27)22-10-9-21(24-25-22)20-4-2-3-12-23-20/h2-12,17H,13-16H2,1H3/b17-11+
InChIKeyVUSTZVNFVBLENS-GZTJUZNOSA-N
MW421.53 g/mol
LogP2.97
Rot. Bonds5

About 3-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine

3-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine (PubChem CID 90490687) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 3-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine.

Molecular Properties

Compound Name3-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine
PubChem CID90490687
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name3-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine
SMILESCc1ccc(/C=C/S(=O)(=O)N2CCN(c3ccc(-c4ccccn4)nn3)CC2)cc1
InChIInChI=1S/C22H23N5O2S/c1-18-5-7-19(8-6-18)11-17-30(28,29)27-15-13-26(14-16-27)22-10-9-21(24-25-22)20-4-2-3-12-23-20/h2-12,17H,13-16H2,1H3/b17-11+
InChIKeyVUSTZVNFVBLENS-GZTJUZNOSA-N
XLogP2.97
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine?
The IUPAC name of 3-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine (CID 90490687) is 3-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine.
What is the SMILES notation for 3-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine?
The canonical SMILES for 3-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine is Cc1ccc(/C=C/S(=O)(=O)N2CCN(c3ccc(-c4ccccn4)nn3)CC2)cc1.
What is the InChIKey of 3-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine?
The InChIKey is VUSTZVNFVBLENS-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-18-5-7-19(8-6-18)11-17-30(28,29)27-15-13-26(14-16-27)22-10-9-21(24-25-22)20-4-2-3-12-23-20/h2-12,17H,13-16H2,1H3/b17-11+.
What are the key properties of 3-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine?
3-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine has a molecular weight of 421.53 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine is sourced from PubChem (CID 90490687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).