[3-(dimethylsulfamoyl)phenyl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate

C20H21N3O5S — CID 4876469

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)C2=NN(c3ccccc3)C(=O)CC2)c1
InChIInChI=1S/C20H21N3O5S/c1-22(2)29(26,27)17-10-6-7-15(13-17)14-28-20(25)18-11-12-19(24)23(21-18)16-8-4-3-5-9-16/h3-10,13H,11-12,14H2,1-2H3
InChIKeyYOHBZTLEHAFYES-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.16
Rot. Bonds6

About [3-(dimethylsulfamoyl)phenyl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate

[3-(dimethylsulfamoyl)phenyl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate (PubChem CID 4876469) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
PubChem CID4876469
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)C2=NN(c3ccccc3)C(=O)CC2)c1
InChIInChI=1S/C20H21N3O5S/c1-22(2)29(26,27)17-10-6-7-15(13-17)14-28-20(25)18-11-12-19(24)23(21-18)16-8-4-3-5-9-16/h3-10,13H,11-12,14H2,1-2H3
InChIKeyYOHBZTLEHAFYES-UHFFFAOYSA-N
XLogP2.16
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate (CID 4876469) is [3-(dimethylsulfamoyl)phenyl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate is CN(C)S(=O)(=O)c1cccc(COC(=O)C2=NN(c3ccccc3)C(=O)CC2)c1.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is YOHBZTLEHAFYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-22(2)29(26,27)17-10-6-7-15(13-17)14-28-20(25)18-11-12-19(24)23(21-18)16-8-4-3-5-9-16/h3-10,13H,11-12,14H2,1-2H3.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
[3-(dimethylsulfamoyl)phenyl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 4876469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).