2-benzyl-5-(4-methylsulfonylphenyl)-4-propan-2-yloxypyridazin-3-one

C21H22N2O4S — CID 10363491

IUPAC2-benzyl-5-(4-methylsulfonylphenyl)-4-propan-2-yloxypyridazin-3-one
SMILESCC(C)Oc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(Cc2ccccc2)c1=O
InChIInChI=1S/C21H22N2O4S/c1-15(2)27-20-19(17-9-11-18(12-10-17)28(3,25)26)13-22-23(21(20)24)14-16-7-5-4-6-8-16/h4-13,15H,14H2,1-3H3
InChIKeyCMCUIBJDJUGWQY-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.15
Rot. Bonds6

About 2-benzyl-5-(4-methylsulfonylphenyl)-4-propan-2-yloxypyridazin-3-one

2-benzyl-5-(4-methylsulfonylphenyl)-4-propan-2-yloxypyridazin-3-one (PubChem CID 10363491) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-benzyl-5-(4-methylsulfonylphenyl)-4-propan-2-yloxypyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-5-(4-methylsulfonylphenyl)-4-propan-2-yloxypyridazin-3-one
PubChem CID10363491
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name2-benzyl-5-(4-methylsulfonylphenyl)-4-propan-2-yloxypyridazin-3-one
SMILESCC(C)Oc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(Cc2ccccc2)c1=O
InChIInChI=1S/C21H22N2O4S/c1-15(2)27-20-19(17-9-11-18(12-10-17)28(3,25)26)13-22-23(21(20)24)14-16-7-5-4-6-8-16/h4-13,15H,14H2,1-3H3
InChIKeyCMCUIBJDJUGWQY-UHFFFAOYSA-N
XLogP3.15
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(4-methylsulfonylphenyl)-4-propan-2-yloxypyridazin-3-one?
The IUPAC name of 2-benzyl-5-(4-methylsulfonylphenyl)-4-propan-2-yloxypyridazin-3-one (CID 10363491) is 2-benzyl-5-(4-methylsulfonylphenyl)-4-propan-2-yloxypyridazin-3-one.
What is the SMILES notation for 2-benzyl-5-(4-methylsulfonylphenyl)-4-propan-2-yloxypyridazin-3-one?
The canonical SMILES for 2-benzyl-5-(4-methylsulfonylphenyl)-4-propan-2-yloxypyridazin-3-one is CC(C)Oc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(Cc2ccccc2)c1=O.
What is the InChIKey of 2-benzyl-5-(4-methylsulfonylphenyl)-4-propan-2-yloxypyridazin-3-one?
The InChIKey is CMCUIBJDJUGWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-15(2)27-20-19(17-9-11-18(12-10-17)28(3,25)26)13-22-23(21(20)24)14-16-7-5-4-6-8-16/h4-13,15H,14H2,1-3H3.
What are the key properties of 2-benzyl-5-(4-methylsulfonylphenyl)-4-propan-2-yloxypyridazin-3-one?
2-benzyl-5-(4-methylsulfonylphenyl)-4-propan-2-yloxypyridazin-3-one has a molecular weight of 398.48 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(4-methylsulfonylphenyl)-4-propan-2-yloxypyridazin-3-one is sourced from PubChem (CID 10363491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).