4-[1-benzyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonyl chloride

C23H16ClFN2O3S — CID 10297916

IUPAC4-[1-benzyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonyl chloride
SMILESO=c1c(-c2ccc(F)cc2)c(-c2ccc(S(=O)(=O)Cl)cc2)cnn1Cc1ccccc1
InChIInChI=1S/C23H16ClFN2O3S/c24-31(29,30)20-12-8-17(9-13-20)21-14-26-27(15-16-4-2-1-3-5-16)23(28)22(21)18-6-10-19(25)11-7-18/h1-14H,15H2
InChIKeyTUKWLBJIITZYBH-UHFFFAOYSA-N
MW454.91 g/mol
LogP4.69
Rot. Bonds5

About 4-[1-benzyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonyl chloride

4-[1-benzyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonyl chloride (PubChem CID 10297916) has the molecular formula C23H16ClFN2O3S and a molecular weight of 454.91 g/mol. Its IUPAC name is 4-[1-benzyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[1-benzyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonyl chloride
PubChem CID10297916
Molecular FormulaC23H16ClFN2O3S
Molecular Weight454.91 g/mol
Exact Mass454.06
IUPAC Name4-[1-benzyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonyl chloride
SMILESO=c1c(-c2ccc(F)cc2)c(-c2ccc(S(=O)(=O)Cl)cc2)cnn1Cc1ccccc1
InChIInChI=1S/C23H16ClFN2O3S/c24-31(29,30)20-12-8-17(9-13-20)21-14-26-27(15-16-4-2-1-3-5-16)23(28)22(21)18-6-10-19(25)11-7-18/h1-14H,15H2
InChIKeyTUKWLBJIITZYBH-UHFFFAOYSA-N
XLogP4.69
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonyl chloride?
The IUPAC name of 4-[1-benzyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonyl chloride (CID 10297916) is 4-[1-benzyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[1-benzyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonyl chloride?
The canonical SMILES for 4-[1-benzyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonyl chloride is O=c1c(-c2ccc(F)cc2)c(-c2ccc(S(=O)(=O)Cl)cc2)cnn1Cc1ccccc1.
What is the InChIKey of 4-[1-benzyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonyl chloride?
The InChIKey is TUKWLBJIITZYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN2O3S/c24-31(29,30)20-12-8-17(9-13-20)21-14-26-27(15-16-4-2-1-3-5-16)23(28)22(21)18-6-10-19(25)11-7-18/h1-14H,15H2.
What are the key properties of 4-[1-benzyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonyl chloride?
4-[1-benzyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonyl chloride has a molecular weight of 454.91 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-5-(4-fluorophenyl)-6-oxopyridazin-4-yl]benzenesulfonyl chloride is sourced from PubChem (CID 10297916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).