2-[2-(4-methylphenyl)-2-oxoethyl]-6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-one

C25H27N3O4S — CID 23611690

IUPAC2-[2-(4-methylphenyl)-2-oxoethyl]-6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-one
SMILESCc1ccc(C(=O)Cn2nc(-c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)ccc2=O)cc1
InChIInChI=1S/C25H27N3O4S/c1-18-6-9-20(10-7-18)23(29)17-28-25(30)13-12-22(26-28)21-11-8-19(2)24(16-21)33(31,32)27-14-4-3-5-15-27/h6-13,16H,3-5,14-15,17H2,1-2H3
InChIKeyNZADYNRROJQOJM-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.58
Rot. Bonds6

About 2-[2-(4-methylphenyl)-2-oxoethyl]-6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-one

2-[2-(4-methylphenyl)-2-oxoethyl]-6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-one (PubChem CID 23611690) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-2-oxoethyl]-6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-2-oxoethyl]-6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-one
PubChem CID23611690
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name2-[2-(4-methylphenyl)-2-oxoethyl]-6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-one
SMILESCc1ccc(C(=O)Cn2nc(-c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)ccc2=O)cc1
InChIInChI=1S/C25H27N3O4S/c1-18-6-9-20(10-7-18)23(29)17-28-25(30)13-12-22(26-28)21-11-8-19(2)24(16-21)33(31,32)27-14-4-3-5-15-27/h6-13,16H,3-5,14-15,17H2,1-2H3
InChIKeyNZADYNRROJQOJM-UHFFFAOYSA-N
XLogP3.58
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]-6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-one?
The IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]-6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-one (CID 23611690) is 2-[2-(4-methylphenyl)-2-oxoethyl]-6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[2-(4-methylphenyl)-2-oxoethyl]-6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-one?
The canonical SMILES for 2-[2-(4-methylphenyl)-2-oxoethyl]-6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-one is Cc1ccc(C(=O)Cn2nc(-c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)ccc2=O)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-2-oxoethyl]-6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-one?
The InChIKey is NZADYNRROJQOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-18-6-9-20(10-7-18)23(29)17-28-25(30)13-12-22(26-28)21-11-8-19(2)24(16-21)33(31,32)27-14-4-3-5-15-27/h6-13,16H,3-5,14-15,17H2,1-2H3.
What are the key properties of 2-[2-(4-methylphenyl)-2-oxoethyl]-6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-one?
2-[2-(4-methylphenyl)-2-oxoethyl]-6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-one has a molecular weight of 465.58 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-2-oxoethyl]-6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-one is sourced from PubChem (CID 23611690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).