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

C20H21N3O5S — CID 2479464

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O
InChIInChI=1S/C20H21N3O5S/c1-4-23-19(24)17-11-6-5-10-16(17)18(21-23)20(25)28-13-14-8-7-9-15(12-14)29(26,27)22(2)3/h5-12H,4,13H2,1-3H3
InChIKeyHTGWBWOJEGBCJF-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.02
Rot. Bonds6

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

[3-(dimethylsulfamoyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate (PubChem CID 2479464) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
PubChem CID2479464
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O
InChIInChI=1S/C20H21N3O5S/c1-4-23-19(24)17-11-6-5-10-16(17)18(21-23)20(25)28-13-14-8-7-9-15(12-14)29(26,27)22(2)3/h5-12H,4,13H2,1-3H3
InChIKeyHTGWBWOJEGBCJF-UHFFFAOYSA-N
XLogP2.02
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.02
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
(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
[2-Oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 4845367
Ethyl 4-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]sulfonylbenzoate
CID 3324462
[3-(Dimethylsulfamoyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 4541425
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
[3-(Trifluoromethyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2400030
[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-ethyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate (CID 2479464) is [3-(dimethylsulfamoyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate is CCn1nc(C(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
The InChIKey is HTGWBWOJEGBCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-4-23-19(24)17-11-6-5-10-16(17)18(21-23)20(25)28-13-14-8-7-9-15(12-14)29(26,27)22(2)3/h5-12H,4,13H2,1-3H3.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate?
[3-(dimethylsulfamoyl)phenyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 2.02, 6 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-ethyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2479464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).