3-[(E)-5-methoxypent-2-enyl]sulfonyl-6-phenylmethoxypyridazine

C17H20N2O4S — CID 167861616

IUPAC3-[(E)-5-methoxypent-2-enyl]sulfonyl-6-phenylmethoxypyridazine
SMILESCOCC/C=C/CS(=O)(=O)c1ccc(OCc2ccccc2)nn1
InChIInChI=1S/C17H20N2O4S/c1-22-12-6-3-7-13-24(20,21)17-11-10-16(18-19-17)23-14-15-8-4-2-5-9-15/h2-5,7-11H,6,12-14H2,1H3/b7-3+
InChIKeyVMUBJVALUPETFX-XVNBXDOJSA-N
MW348.42 g/mol
LogP2.42
Rot. Bonds9

About 3-[(E)-5-methoxypent-2-enyl]sulfonyl-6-phenylmethoxypyridazine

3-[(E)-5-methoxypent-2-enyl]sulfonyl-6-phenylmethoxypyridazine (PubChem CID 167861616) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-[(E)-5-methoxypent-2-enyl]sulfonyl-6-phenylmethoxypyridazine.

Molecular Properties

Compound Name3-[(E)-5-methoxypent-2-enyl]sulfonyl-6-phenylmethoxypyridazine
PubChem CID167861616
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name3-[(E)-5-methoxypent-2-enyl]sulfonyl-6-phenylmethoxypyridazine
SMILESCOCC/C=C/CS(=O)(=O)c1ccc(OCc2ccccc2)nn1
InChIInChI=1S/C17H20N2O4S/c1-22-12-6-3-7-13-24(20,21)17-11-10-16(18-19-17)23-14-15-8-4-2-5-9-15/h2-5,7-11H,6,12-14H2,1H3/b7-3+
InChIKeyVMUBJVALUPETFX-XVNBXDOJSA-N
XLogP2.42
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-5-methoxypent-2-enyl]sulfonyl-6-phenylmethoxypyridazine?
The IUPAC name of 3-[(E)-5-methoxypent-2-enyl]sulfonyl-6-phenylmethoxypyridazine (CID 167861616) is 3-[(E)-5-methoxypent-2-enyl]sulfonyl-6-phenylmethoxypyridazine.
What is the SMILES notation for 3-[(E)-5-methoxypent-2-enyl]sulfonyl-6-phenylmethoxypyridazine?
The canonical SMILES for 3-[(E)-5-methoxypent-2-enyl]sulfonyl-6-phenylmethoxypyridazine is COCC/C=C/CS(=O)(=O)c1ccc(OCc2ccccc2)nn1.
What is the InChIKey of 3-[(E)-5-methoxypent-2-enyl]sulfonyl-6-phenylmethoxypyridazine?
The InChIKey is VMUBJVALUPETFX-XVNBXDOJSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-22-12-6-3-7-13-24(20,21)17-11-10-16(18-19-17)23-14-15-8-4-2-5-9-15/h2-5,7-11H,6,12-14H2,1H3/b7-3+.
What are the key properties of 3-[(E)-5-methoxypent-2-enyl]sulfonyl-6-phenylmethoxypyridazine?
3-[(E)-5-methoxypent-2-enyl]sulfonyl-6-phenylmethoxypyridazine has a molecular weight of 348.42 g/mol, XLogP of 2.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-5-methoxypent-2-enyl]sulfonyl-6-phenylmethoxypyridazine is sourced from PubChem (CID 167861616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).