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

C21H23N3O5S — CID 4794678

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O
InChIInChI=1S/C21H23N3O5S/c1-4-12-24-20(25)18-11-6-5-10-17(18)19(22-24)21(26)29-14-15-8-7-9-16(13-15)30(27,28)23(2)3/h5-11,13H,4,12,14H2,1-3H3
InChIKeyPUFNDLIQPOEDBJ-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.41
Rot. Bonds7

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

[3-(dimethylsulfamoyl)phenyl]methyl 4-oxo-3-propylphthalazine-1-carboxylate (PubChem CID 4794678) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl 4-oxo-3-propylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl 4-oxo-3-propylphthalazine-1-carboxylate
PubChem CID4794678
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O
InChIInChI=1S/C21H23N3O5S/c1-4-12-24-20(25)18-11-6-5-10-17(18)19(22-24)21(26)29-14-15-8-7-9-16(13-15)30(27,28)23(2)3/h5-11,13H,4,12,14H2,1-3H3
InChIKeyPUFNDLIQPOEDBJ-UHFFFAOYSA-N
XLogP2.41
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 4-oxo-3-propylphthalazine-1-carboxylate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 4-oxo-3-propylphthalazine-1-carboxylate (CID 4794678) is [3-(dimethylsulfamoyl)phenyl]methyl 4-oxo-3-propylphthalazine-1-carboxylate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl 4-oxo-3-propylphthalazine-1-carboxylate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl 4-oxo-3-propylphthalazine-1-carboxylate is CCCn1nc(C(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl 4-oxo-3-propylphthalazine-1-carboxylate?
The InChIKey is PUFNDLIQPOEDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-4-12-24-20(25)18-11-6-5-10-17(18)19(22-24)21(26)29-14-15-8-7-9-16(13-15)30(27,28)23(2)3/h5-11,13H,4,12,14H2,1-3H3.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl 4-oxo-3-propylphthalazine-1-carboxylate?
[3-(dimethylsulfamoyl)phenyl]methyl 4-oxo-3-propylphthalazine-1-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]methyl 4-oxo-3-propylphthalazine-1-carboxylate is sourced from PubChem (CID 4794678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).