6-heptylsulfonyl-3,4-diphenylpyridazine

C23H26N2O2S — CID 10905315

IUPAC6-heptylsulfonyl-3,4-diphenylpyridazine
SMILESCCCCCCCS(=O)(=O)c1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIInChI=1S/C23H26N2O2S/c1-2-3-4-5-12-17-28(26,27)22-18-21(19-13-8-6-9-14-19)23(25-24-22)20-15-10-7-11-16-20/h6-11,13-16,18H,2-5,12,17H2,1H3
InChIKeyOXBJGGNSRIXELF-UHFFFAOYSA-N
MW394.54 g/mol
LogP5.55
Rot. Bonds9

About 6-heptylsulfonyl-3,4-diphenylpyridazine

6-heptylsulfonyl-3,4-diphenylpyridazine (PubChem CID 10905315) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 6-heptylsulfonyl-3,4-diphenylpyridazine.

Molecular Properties

Compound Name6-heptylsulfonyl-3,4-diphenylpyridazine
PubChem CID10905315
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name6-heptylsulfonyl-3,4-diphenylpyridazine
SMILESCCCCCCCS(=O)(=O)c1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIInChI=1S/C23H26N2O2S/c1-2-3-4-5-12-17-28(26,27)22-18-21(19-13-8-6-9-14-19)23(25-24-22)20-15-10-7-11-16-20/h6-11,13-16,18H,2-5,12,17H2,1H3
InChIKeyOXBJGGNSRIXELF-UHFFFAOYSA-N
XLogP5.55
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.55
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-heptylsulfonyl-3,4-diphenylpyridazine?
The IUPAC name of 6-heptylsulfonyl-3,4-diphenylpyridazine (CID 10905315) is 6-heptylsulfonyl-3,4-diphenylpyridazine.
What is the SMILES notation for 6-heptylsulfonyl-3,4-diphenylpyridazine?
The canonical SMILES for 6-heptylsulfonyl-3,4-diphenylpyridazine is CCCCCCCS(=O)(=O)c1cc(-c2ccccc2)c(-c2ccccc2)nn1.
What is the InChIKey of 6-heptylsulfonyl-3,4-diphenylpyridazine?
The InChIKey is OXBJGGNSRIXELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-2-3-4-5-12-17-28(26,27)22-18-21(19-13-8-6-9-14-19)23(25-24-22)20-15-10-7-11-16-20/h6-11,13-16,18H,2-5,12,17H2,1H3.
What are the key properties of 6-heptylsulfonyl-3,4-diphenylpyridazine?
6-heptylsulfonyl-3,4-diphenylpyridazine has a molecular weight of 394.54 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptylsulfonyl-3,4-diphenylpyridazine is sourced from PubChem (CID 10905315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).