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

C17H22N4O6S2 — CID 4848129

IUPAC1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[1-(4-sulfamoylphenyl)ethyl]-4,5-dihydropyridazine-3-carboxamide
SMILESCC(NC(=O)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H22N4O6S2/c1-11(12-2-4-14(5-3-12)29(18,26)27)19-17(23)15-6-7-16(22)21(20-15)13-8-9-28(24,25)10-13/h2-5,11,13H,6-10H2,1H3,(H,19,23)(H2,18,26,27)
InChIKeyKWDVHDIRXDRRNX-UHFFFAOYSA-N
MW442.52 g/mol
LogP-0.32
Rot. Bonds5

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

1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[1-(4-sulfamoylphenyl)ethyl]-4,5-dihydropyridazine-3-carboxamide (PubChem CID 4848129) has the molecular formula C17H22N4O6S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[1-(4-sulfamoylphenyl)ethyl]-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[1-(4-sulfamoylphenyl)ethyl]-4,5-dihydropyridazine-3-carboxamide
PubChem CID4848129
Molecular FormulaC17H22N4O6S2
Molecular Weight442.52 g/mol
Exact Mass442.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[1-(4-sulfamoylphenyl)ethyl]-4,5-dihydropyridazine-3-carboxamide
SMILESCC(NC(=O)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H22N4O6S2/c1-11(12-2-4-14(5-3-12)29(18,26)27)19-17(23)15-6-7-16(22)21(20-15)13-8-9-28(24,25)10-13/h2-5,11,13H,6-10H2,1H3,(H,19,23)(H2,18,26,27)
InChIKeyKWDVHDIRXDRRNX-UHFFFAOYSA-N
XLogP-0.32
TPSA156.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[1-(4-sulfamoylphenyl)ethyl]-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[1-(4-sulfamoylphenyl)ethyl]-4,5-dihydropyridazine-3-carboxamide (CID 4848129) is 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[1-(4-sulfamoylphenyl)ethyl]-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[1-(4-sulfamoylphenyl)ethyl]-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[1-(4-sulfamoylphenyl)ethyl]-4,5-dihydropyridazine-3-carboxamide is CC(NC(=O)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[1-(4-sulfamoylphenyl)ethyl]-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is KWDVHDIRXDRRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O6S2/c1-11(12-2-4-14(5-3-12)29(18,26)27)19-17(23)15-6-7-16(22)21(20-15)13-8-9-28(24,25)10-13/h2-5,11,13H,6-10H2,1H3,(H,19,23)(H2,18,26,27).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[1-(4-sulfamoylphenyl)ethyl]-4,5-dihydropyridazine-3-carboxamide?
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[1-(4-sulfamoylphenyl)ethyl]-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 442.52 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[1-(4-sulfamoylphenyl)ethyl]-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 4848129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).