4-methylbenzenesulfonic acid;8-methyl-3-(6-phenylpyridazin-3-yl)-3,8-diazabicyclo[4.2.0]octane

C24H28N4O3S — CID 87292824

IUPAC4-methylbenzenesulfonic acid;8-methyl-3-(6-phenylpyridazin-3-yl)-3,8-diazabicyclo[4.2.0]octane
SMILESCN1CC2CCN(c3ccc(-c4ccccc4)nn3)CC21.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H20N4.C7H8O3S/c1-20-11-14-9-10-21(12-16(14)20)17-8-7-15(18-19-17)13-5-3-2-4-6-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-8,14,16H,9-12H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyPDEQIXSHBKPXEZ-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.53
Rot. Bonds3

About 4-methylbenzenesulfonic acid;8-methyl-3-(6-phenylpyridazin-3-yl)-3,8-diazabicyclo[4.2.0]octane

4-methylbenzenesulfonic acid;8-methyl-3-(6-phenylpyridazin-3-yl)-3,8-diazabicyclo[4.2.0]octane (PubChem CID 87292824) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;8-methyl-3-(6-phenylpyridazin-3-yl)-3,8-diazabicyclo[4.2.0]octane.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;8-methyl-3-(6-phenylpyridazin-3-yl)-3,8-diazabicyclo[4.2.0]octane
PubChem CID87292824
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name4-methylbenzenesulfonic acid;8-methyl-3-(6-phenylpyridazin-3-yl)-3,8-diazabicyclo[4.2.0]octane
SMILESCN1CC2CCN(c3ccc(-c4ccccc4)nn3)CC21.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H20N4.C7H8O3S/c1-20-11-14-9-10-21(12-16(14)20)17-8-7-15(18-19-17)13-5-3-2-4-6-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-8,14,16H,9-12H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyPDEQIXSHBKPXEZ-UHFFFAOYSA-N
XLogP3.53
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;8-methyl-3-(6-phenylpyridazin-3-yl)-3,8-diazabicyclo[4.2.0]octane?
The IUPAC name of 4-methylbenzenesulfonic acid;8-methyl-3-(6-phenylpyridazin-3-yl)-3,8-diazabicyclo[4.2.0]octane (CID 87292824) is 4-methylbenzenesulfonic acid;8-methyl-3-(6-phenylpyridazin-3-yl)-3,8-diazabicyclo[4.2.0]octane.
What is the SMILES notation for 4-methylbenzenesulfonic acid;8-methyl-3-(6-phenylpyridazin-3-yl)-3,8-diazabicyclo[4.2.0]octane?
The canonical SMILES for 4-methylbenzenesulfonic acid;8-methyl-3-(6-phenylpyridazin-3-yl)-3,8-diazabicyclo[4.2.0]octane is CN1CC2CCN(c3ccc(-c4ccccc4)nn3)CC21.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;8-methyl-3-(6-phenylpyridazin-3-yl)-3,8-diazabicyclo[4.2.0]octane?
The InChIKey is PDEQIXSHBKPXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4.C7H8O3S/c1-20-11-14-9-10-21(12-16(14)20)17-8-7-15(18-19-17)13-5-3-2-4-6-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-8,14,16H,9-12H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;8-methyl-3-(6-phenylpyridazin-3-yl)-3,8-diazabicyclo[4.2.0]octane?
4-methylbenzenesulfonic acid;8-methyl-3-(6-phenylpyridazin-3-yl)-3,8-diazabicyclo[4.2.0]octane has a molecular weight of 452.58 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;8-methyl-3-(6-phenylpyridazin-3-yl)-3,8-diazabicyclo[4.2.0]octane is sourced from PubChem (CID 87292824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).