6-(4-chlorophenyl)-5-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyridazine

C23H18ClF3N2O2S — CID 169188890

IUPAC6-(4-chlorophenyl)-5-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyridazine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC(c2ccccc2)=C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C23H18ClF3N2O2S/c24-19-10-6-17(7-11-19)22-21(16-4-2-1-3-5-16)14-15-29(28-22)32(30,31)20-12-8-18(9-13-20)23(25,26)27/h1-13,28H,14-15H2
InChIKeyBMFQYAPBNAIDIC-UHFFFAOYSA-N
MW478.92 g/mol
LogP5.83
Rot. Bonds4

About 6-(4-chlorophenyl)-5-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyridazine

6-(4-chlorophenyl)-5-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyridazine (PubChem CID 169188890) has the molecular formula C23H18ClF3N2O2S and a molecular weight of 478.92 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-5-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyridazine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-5-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyridazine
PubChem CID169188890
Molecular FormulaC23H18ClF3N2O2S
Molecular Weight478.92 g/mol
Exact Mass478.07
IUPAC Name6-(4-chlorophenyl)-5-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyridazine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC(c2ccccc2)=C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C23H18ClF3N2O2S/c24-19-10-6-17(7-11-19)22-21(16-4-2-1-3-5-16)14-15-29(28-22)32(30,31)20-12-8-18(9-13-20)23(25,26)27/h1-13,28H,14-15H2
InChIKeyBMFQYAPBNAIDIC-UHFFFAOYSA-N
XLogP5.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.92
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-5-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyridazine?
The IUPAC name of 6-(4-chlorophenyl)-5-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyridazine (CID 169188890) is 6-(4-chlorophenyl)-5-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyridazine.
What is the SMILES notation for 6-(4-chlorophenyl)-5-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyridazine?
The canonical SMILES for 6-(4-chlorophenyl)-5-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyridazine is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCC(c2ccccc2)=C(c2ccc(Cl)cc2)N1.
What is the InChIKey of 6-(4-chlorophenyl)-5-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyridazine?
The InChIKey is BMFQYAPBNAIDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N2O2S/c24-19-10-6-17(7-11-19)22-21(16-4-2-1-3-5-16)14-15-29(28-22)32(30,31)20-12-8-18(9-13-20)23(25,26)27/h1-13,28H,14-15H2.
What are the key properties of 6-(4-chlorophenyl)-5-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyridazine?
6-(4-chlorophenyl)-5-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyridazine has a molecular weight of 478.92 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-5-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyridazine is sourced from PubChem (CID 169188890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).