[3-(dimethylsulfamoyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate

C19H19N3O5S — CID 4541425

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)c2nn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C19H19N3O5S/c1-21(2)28(25,26)14-8-6-7-13(11-14)12-27-19(24)17-15-9-4-5-10-16(15)18(23)22(3)20-17/h4-11H,12H2,1-3H3
InChIKeyKOBHVRVJQIACGL-UHFFFAOYSA-N
MW401.44 g/mol
LogP1.54
Rot. Bonds5

About [3-(dimethylsulfamoyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate

[3-(dimethylsulfamoyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 4541425) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID4541425
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)c2nn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C19H19N3O5S/c1-21(2)28(25,26)14-8-6-7-13(11-14)12-27-19(24)17-15-9-4-5-10-16(15)18(23)22(3)20-17/h4-11H,12H2,1-3H3
InChIKeyKOBHVRVJQIACGL-UHFFFAOYSA-N
XLogP1.54
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-Methylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2429100
(4-Methoxycarbonylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2462418
[3-(Dimethylsulfamoyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2479464
(4-Fluorophenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2452936
(2-Fluorophenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2478087
Methyl 2-[[(3-methyl-4-oxophthalazine-1-carbonyl)amino]sulfamoyl]benzoate
CID 4998549
Ethyl 4-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]sulfonylbenzoate
CID 3324462
1-Phenylethyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 16283788
methyl 4-(N-((3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)methyl)sulfamoyl)benzoate
CID 71779509
[2,2,2-Trifluoro-1-(2-methylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 17504275
[3-(Trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2401235
[2-(Trifluoromethyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486679

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate (CID 4541425) is [3-(dimethylsulfamoyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate is CN(C)S(=O)(=O)c1cccc(COC(=O)c2nn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is KOBHVRVJQIACGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-21(2)28(25,26)14-8-6-7-13(11-14)12-27-19(24)17-15-9-4-5-10-16(15)18(23)22(3)20-17/h4-11H,12H2,1-3H3.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate?
[3-(dimethylsulfamoyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 4541425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).