2-benzyl-4-[(5-chloro-2-pyridinyl)oxy]-5-(3-methylsulfonylphenyl)pyridazin-3-one

C23H18ClN3O4S — CID 19594992

IUPAC2-benzyl-4-[(5-chloro-2-pyridinyl)oxy]-5-(3-methylsulfonylphenyl)pyridazin-3-one
SMILESCS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c(=O)c2Oc2ccc(Cl)cn2)c1
InChIInChI=1S/C23H18ClN3O4S/c1-32(29,30)19-9-5-8-17(12-19)20-14-26-27(15-16-6-3-2-4-7-16)23(28)22(20)31-21-11-10-18(24)13-25-21/h2-14H,15H2,1H3
InChIKeyAWWGPOUHDSDITQ-UHFFFAOYSA-N
MW467.93 g/mol
LogP4.20
Rot. Bonds6

About 2-benzyl-4-[(5-chloro-2-pyridinyl)oxy]-5-(3-methylsulfonylphenyl)pyridazin-3-one

2-benzyl-4-[(5-chloro-2-pyridinyl)oxy]-5-(3-methylsulfonylphenyl)pyridazin-3-one (PubChem CID 19594992) has the molecular formula C23H18ClN3O4S and a molecular weight of 467.93 g/mol. Its IUPAC name is 2-benzyl-4-[(5-chloro-2-pyridinyl)oxy]-5-(3-methylsulfonylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-4-[(5-chloro-2-pyridinyl)oxy]-5-(3-methylsulfonylphenyl)pyridazin-3-one
PubChem CID19594992
Molecular FormulaC23H18ClN3O4S
Molecular Weight467.93 g/mol
Exact Mass467.07
IUPAC Name2-benzyl-4-[(5-chloro-2-pyridinyl)oxy]-5-(3-methylsulfonylphenyl)pyridazin-3-one
SMILESCS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c(=O)c2Oc2ccc(Cl)cn2)c1
InChIInChI=1S/C23H18ClN3O4S/c1-32(29,30)19-9-5-8-17(12-19)20-14-26-27(15-16-6-3-2-4-7-16)23(28)22(20)31-21-11-10-18(24)13-25-21/h2-14H,15H2,1H3
InChIKeyAWWGPOUHDSDITQ-UHFFFAOYSA-N
XLogP4.20
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[(5-chloro-2-pyridinyl)oxy]-5-(3-methylsulfonylphenyl)pyridazin-3-one?
The IUPAC name of 2-benzyl-4-[(5-chloro-2-pyridinyl)oxy]-5-(3-methylsulfonylphenyl)pyridazin-3-one (CID 19594992) is 2-benzyl-4-[(5-chloro-2-pyridinyl)oxy]-5-(3-methylsulfonylphenyl)pyridazin-3-one.
What is the SMILES notation for 2-benzyl-4-[(5-chloro-2-pyridinyl)oxy]-5-(3-methylsulfonylphenyl)pyridazin-3-one?
The canonical SMILES for 2-benzyl-4-[(5-chloro-2-pyridinyl)oxy]-5-(3-methylsulfonylphenyl)pyridazin-3-one is CS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c(=O)c2Oc2ccc(Cl)cn2)c1.
What is the InChIKey of 2-benzyl-4-[(5-chloro-2-pyridinyl)oxy]-5-(3-methylsulfonylphenyl)pyridazin-3-one?
The InChIKey is AWWGPOUHDSDITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O4S/c1-32(29,30)19-9-5-8-17(12-19)20-14-26-27(15-16-6-3-2-4-7-16)23(28)22(20)31-21-11-10-18(24)13-25-21/h2-14H,15H2,1H3.
What are the key properties of 2-benzyl-4-[(5-chloro-2-pyridinyl)oxy]-5-(3-methylsulfonylphenyl)pyridazin-3-one?
2-benzyl-4-[(5-chloro-2-pyridinyl)oxy]-5-(3-methylsulfonylphenyl)pyridazin-3-one has a molecular weight of 467.93 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[(5-chloro-2-pyridinyl)oxy]-5-(3-methylsulfonylphenyl)pyridazin-3-one is sourced from PubChem (CID 19594992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).