methyl 2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetate

C20H21N3O5S — CID 1146881

IUPACmethyl 2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetate
SMILESCOC(=O)Cn1nc(-c2ccc(C)c(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O
InChIInChI=1S/C20H21N3O5S/c1-13-9-10-14(11-17(13)29(26,27)22(2)3)19-15-7-5-6-8-16(15)20(25)23(21-19)12-18(24)28-4/h5-11H,12H2,1-4H3
InChIKeyGUQQKMNETHZPBJ-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.80
Rot. Bonds5

About methyl 2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetate

methyl 2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetate (PubChem CID 1146881) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is methyl 2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetate
PubChem CID1146881
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Namemethyl 2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetate
SMILESCOC(=O)Cn1nc(-c2ccc(C)c(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O
InChIInChI=1S/C20H21N3O5S/c1-13-9-10-14(11-17(13)29(26,27)22(2)3)19-15-7-5-6-8-16(15)20(25)23(21-19)12-18(24)28-4/h5-11H,12H2,1-4H3
InChIKeyGUQQKMNETHZPBJ-UHFFFAOYSA-N
XLogP1.80
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetate?
The IUPAC name of methyl 2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetate (CID 1146881) is methyl 2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetate is COC(=O)Cn1nc(-c2ccc(C)c(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O.
What is the InChIKey of methyl 2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetate?
The InChIKey is GUQQKMNETHZPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-13-9-10-14(11-17(13)29(26,27)22(2)3)19-15-7-5-6-8-16(15)20(25)23(21-19)12-18(24)28-4/h5-11H,12H2,1-4H3.
What are the key properties of methyl 2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetate?
methyl 2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetate has a molecular weight of 415.47 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]acetate is sourced from PubChem (CID 1146881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).