4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one

C17H20ClN3O4S — CID 168964369

IUPAC4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-n2ncc(NCC3CCCOC3)c(Cl)c2=O)cc1
InChIInChI=1S/C17H20ClN3O4S/c1-26(23,24)14-6-4-13(5-7-14)21-17(22)16(18)15(10-20-21)19-9-12-3-2-8-25-11-12/h4-7,10,12,19H,2-3,8-9,11H2,1H3
InChIKeyAVMGEYZSXYMHCD-UHFFFAOYSA-N
MW397.88 g/mol
LogP2.13
Rot. Bonds5

About 4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one

4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one (PubChem CID 168964369) has the molecular formula C17H20ClN3O4S and a molecular weight of 397.88 g/mol. Its IUPAC name is 4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one
PubChem CID168964369
Molecular FormulaC17H20ClN3O4S
Molecular Weight397.88 g/mol
Exact Mass397.09
IUPAC Name4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-n2ncc(NCC3CCCOC3)c(Cl)c2=O)cc1
InChIInChI=1S/C17H20ClN3O4S/c1-26(23,24)14-6-4-13(5-7-14)21-17(22)16(18)15(10-20-21)19-9-12-3-2-8-25-11-12/h4-7,10,12,19H,2-3,8-9,11H2,1H3
InChIKeyAVMGEYZSXYMHCD-UHFFFAOYSA-N
XLogP2.13
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one (CID 168964369) is 4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one is CS(=O)(=O)c1ccc(-n2ncc(NCC3CCCOC3)c(Cl)c2=O)cc1.
What is the InChIKey of 4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The InChIKey is AVMGEYZSXYMHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4S/c1-26(23,24)14-6-4-13(5-7-14)21-17(22)16(18)15(10-20-21)19-9-12-3-2-8-25-11-12/h4-7,10,12,19H,2-3,8-9,11H2,1H3.
What are the key properties of 4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one?
4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one has a molecular weight of 397.88 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one is sourced from PubChem (CID 168964369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).