4-[[6-(4-chlorophenyl)-5-phenyl-3,4-dihydro-1H-pyridazin-2-yl]sulfonyl]benzonitrile

C23H18ClN3O2S — CID 175943570

IUPAC4-[[6-(4-chlorophenyl)-5-phenyl-3,4-dihydro-1H-pyridazin-2-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(c3ccccc3)=C(c3ccc(Cl)cc3)N2)cc1
InChIInChI=1S/C23H18ClN3O2S/c24-20-10-8-19(9-11-20)23-22(18-4-2-1-3-5-18)14-15-27(26-23)30(28,29)21-12-6-17(16-25)7-13-21/h1-13,26H,14-15H2
InChIKeyCCRLXCBUZFOAQW-UHFFFAOYSA-N
MW435.94 g/mol
LogP4.68
Rot. Bonds4

About 4-[[6-(4-chlorophenyl)-5-phenyl-3,4-dihydro-1H-pyridazin-2-yl]sulfonyl]benzonitrile

4-[[6-(4-chlorophenyl)-5-phenyl-3,4-dihydro-1H-pyridazin-2-yl]sulfonyl]benzonitrile (PubChem CID 175943570) has the molecular formula C23H18ClN3O2S and a molecular weight of 435.94 g/mol. Its IUPAC name is 4-[[6-(4-chlorophenyl)-5-phenyl-3,4-dihydro-1H-pyridazin-2-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[[6-(4-chlorophenyl)-5-phenyl-3,4-dihydro-1H-pyridazin-2-yl]sulfonyl]benzonitrile
PubChem CID175943570
Molecular FormulaC23H18ClN3O2S
Molecular Weight435.94 g/mol
Exact Mass435.08
IUPAC Name4-[[6-(4-chlorophenyl)-5-phenyl-3,4-dihydro-1H-pyridazin-2-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(c3ccccc3)=C(c3ccc(Cl)cc3)N2)cc1
InChIInChI=1S/C23H18ClN3O2S/c24-20-10-8-19(9-11-20)23-22(18-4-2-1-3-5-18)14-15-27(26-23)30(28,29)21-12-6-17(16-25)7-13-21/h1-13,26H,14-15H2
InChIKeyCCRLXCBUZFOAQW-UHFFFAOYSA-N
XLogP4.68
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.94
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-chlorophenyl)-5-phenyl-3,4-dihydro-1H-pyridazin-2-yl]sulfonyl]benzonitrile?
The IUPAC name of 4-[[6-(4-chlorophenyl)-5-phenyl-3,4-dihydro-1H-pyridazin-2-yl]sulfonyl]benzonitrile (CID 175943570) is 4-[[6-(4-chlorophenyl)-5-phenyl-3,4-dihydro-1H-pyridazin-2-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 4-[[6-(4-chlorophenyl)-5-phenyl-3,4-dihydro-1H-pyridazin-2-yl]sulfonyl]benzonitrile?
The canonical SMILES for 4-[[6-(4-chlorophenyl)-5-phenyl-3,4-dihydro-1H-pyridazin-2-yl]sulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)N2CCC(c3ccccc3)=C(c3ccc(Cl)cc3)N2)cc1.
What is the InChIKey of 4-[[6-(4-chlorophenyl)-5-phenyl-3,4-dihydro-1H-pyridazin-2-yl]sulfonyl]benzonitrile?
The InChIKey is CCRLXCBUZFOAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2S/c24-20-10-8-19(9-11-20)23-22(18-4-2-1-3-5-18)14-15-27(26-23)30(28,29)21-12-6-17(16-25)7-13-21/h1-13,26H,14-15H2.
What are the key properties of 4-[[6-(4-chlorophenyl)-5-phenyl-3,4-dihydro-1H-pyridazin-2-yl]sulfonyl]benzonitrile?
4-[[6-(4-chlorophenyl)-5-phenyl-3,4-dihydro-1H-pyridazin-2-yl]sulfonyl]benzonitrile has a molecular weight of 435.94 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-chlorophenyl)-5-phenyl-3,4-dihydro-1H-pyridazin-2-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 175943570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).