6-hexylsulfonyl-3,4-diphenylpyridazine

C22H24N2O2S — CID 10959870

IUPAC6-hexylsulfonyl-3,4-diphenylpyridazine
SMILESCCCCCCS(=O)(=O)c1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIInChI=1S/C22H24N2O2S/c1-2-3-4-11-16-27(25,26)21-17-20(18-12-7-5-8-13-18)22(24-23-21)19-14-9-6-10-15-19/h5-10,12-15,17H,2-4,11,16H2,1H3
InChIKeyTZMHWABYBJSOTM-UHFFFAOYSA-N
MW380.51 g/mol
LogP5.16
Rot. Bonds8

About 6-hexylsulfonyl-3,4-diphenylpyridazine

6-hexylsulfonyl-3,4-diphenylpyridazine (PubChem CID 10959870) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 6-hexylsulfonyl-3,4-diphenylpyridazine.

Molecular Properties

Compound Name6-hexylsulfonyl-3,4-diphenylpyridazine
PubChem CID10959870
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name6-hexylsulfonyl-3,4-diphenylpyridazine
SMILESCCCCCCS(=O)(=O)c1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIInChI=1S/C22H24N2O2S/c1-2-3-4-11-16-27(25,26)21-17-20(18-12-7-5-8-13-18)22(24-23-21)19-14-9-6-10-15-19/h5-10,12-15,17H,2-4,11,16H2,1H3
InChIKeyTZMHWABYBJSOTM-UHFFFAOYSA-N
XLogP5.16
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hexylsulfonyl-3,4-diphenylpyridazine?
The IUPAC name of 6-hexylsulfonyl-3,4-diphenylpyridazine (CID 10959870) is 6-hexylsulfonyl-3,4-diphenylpyridazine.
What is the SMILES notation for 6-hexylsulfonyl-3,4-diphenylpyridazine?
The canonical SMILES for 6-hexylsulfonyl-3,4-diphenylpyridazine is CCCCCCS(=O)(=O)c1cc(-c2ccccc2)c(-c2ccccc2)nn1.
What is the InChIKey of 6-hexylsulfonyl-3,4-diphenylpyridazine?
The InChIKey is TZMHWABYBJSOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-2-3-4-11-16-27(25,26)21-17-20(18-12-7-5-8-13-18)22(24-23-21)19-14-9-6-10-15-19/h5-10,12-15,17H,2-4,11,16H2,1H3.
What are the key properties of 6-hexylsulfonyl-3,4-diphenylpyridazine?
6-hexylsulfonyl-3,4-diphenylpyridazine has a molecular weight of 380.51 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexylsulfonyl-3,4-diphenylpyridazine is sourced from PubChem (CID 10959870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).