6-methoxy-2-(2-methylsulfonylethyl)phthalazin-1-one

C12H14N2O4S — CID 156767516

IUPAC6-methoxy-2-(2-methylsulfonylethyl)phthalazin-1-one
SMILESCOc1ccc2c(=O)n(CCS(C)(=O)=O)ncc2c1
InChIInChI=1S/C12H14N2O4S/c1-18-10-3-4-11-9(7-10)8-13-14(12(11)15)5-6-19(2,16)17/h3-4,7-8H,5-6H2,1-2H3
InChIKeyYDCFCZCXCPZHPN-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.45
Rot. Bonds4

About 6-methoxy-2-(2-methylsulfonylethyl)phthalazin-1-one

6-methoxy-2-(2-methylsulfonylethyl)phthalazin-1-one (PubChem CID 156767516) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 6-methoxy-2-(2-methylsulfonylethyl)phthalazin-1-one.

Molecular Properties

Compound Name6-methoxy-2-(2-methylsulfonylethyl)phthalazin-1-one
PubChem CID156767516
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name6-methoxy-2-(2-methylsulfonylethyl)phthalazin-1-one
SMILESCOc1ccc2c(=O)n(CCS(C)(=O)=O)ncc2c1
InChIInChI=1S/C12H14N2O4S/c1-18-10-3-4-11-9(7-10)8-13-14(12(11)15)5-6-19(2,16)17/h3-4,7-8H,5-6H2,1-2H3
InChIKeyYDCFCZCXCPZHPN-UHFFFAOYSA-N
XLogP0.45
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(2-methylsulfonylethyl)phthalazin-1-one?
The IUPAC name of 6-methoxy-2-(2-methylsulfonylethyl)phthalazin-1-one (CID 156767516) is 6-methoxy-2-(2-methylsulfonylethyl)phthalazin-1-one.
What is the SMILES notation for 6-methoxy-2-(2-methylsulfonylethyl)phthalazin-1-one?
The canonical SMILES for 6-methoxy-2-(2-methylsulfonylethyl)phthalazin-1-one is COc1ccc2c(=O)n(CCS(C)(=O)=O)ncc2c1.
What is the InChIKey of 6-methoxy-2-(2-methylsulfonylethyl)phthalazin-1-one?
The InChIKey is YDCFCZCXCPZHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-18-10-3-4-11-9(7-10)8-13-14(12(11)15)5-6-19(2,16)17/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 6-methoxy-2-(2-methylsulfonylethyl)phthalazin-1-one?
6-methoxy-2-(2-methylsulfonylethyl)phthalazin-1-one has a molecular weight of 282.32 g/mol, XLogP of 0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(2-methylsulfonylethyl)phthalazin-1-one is sourced from PubChem (CID 156767516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).