N-[4-(dimethylsulfamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

C17H22N4O6S2 — CID 42997131

IUPACN-[4-(dimethylsulfamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)cc1
InChIInChI=1S/C17H22N4O6S2/c1-20(2)29(26,27)14-5-3-12(4-6-14)18-17(23)15-7-8-16(22)21(19-15)13-9-10-28(24,25)11-13/h3-6,13H,7-11H2,1-2H3,(H,18,23)
InChIKeyPGKYWEUBTJNKAO-UHFFFAOYSA-N
MW442.52 g/mol
LogP0.04
Rot. Bonds5

About N-[4-(dimethylsulfamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

N-[4-(dimethylsulfamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 42997131) has the molecular formula C17H22N4O6S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[4-(dimethylsulfamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylsulfamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID42997131
Molecular FormulaC17H22N4O6S2
Molecular Weight442.52 g/mol
Exact Mass442.10
IUPAC NameN-[4-(dimethylsulfamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)cc1
InChIInChI=1S/C17H22N4O6S2/c1-20(2)29(26,27)14-5-3-12(4-6-14)18-17(23)15-7-8-16(22)21(19-15)13-9-10-28(24,25)11-13/h3-6,13H,7-11H2,1-2H3,(H,18,23)
InChIKeyPGKYWEUBTJNKAO-UHFFFAOYSA-N
XLogP0.04
TPSA133.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17420346
N-(4-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17394957
1-(1,1-dioxothiolan-3-yl)-N-(6-methoxy-3-pyridinyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 4879009
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25479676
N-(3-chloro-4-fluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25498808
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(9-ethylcarbazol-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 41093286
N-[3-chloro-4-(diethylcarbamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 46436817
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 8778813
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 8778815
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide
CID 8762491
N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 43061802
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-methyl-2-pyridinyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25391678

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylsulfamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-[4-(dimethylsulfamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 42997131) is N-[4-(dimethylsulfamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(dimethylsulfamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-[4-(dimethylsulfamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is CN(C)S(=O)(=O)c1ccc(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)cc1.
What is the InChIKey of N-[4-(dimethylsulfamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is PGKYWEUBTJNKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O6S2/c1-20(2)29(26,27)14-5-3-12(4-6-14)18-17(23)15-7-8-16(22)21(19-15)13-9-10-28(24,25)11-13/h3-6,13H,7-11H2,1-2H3,(H,18,23).
What are the key properties of N-[4-(dimethylsulfamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
N-[4-(dimethylsulfamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylsulfamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 42997131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).