1-butyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]sulfonylurea

C21H24N4O4S — CID 46243104

IUPAC1-butyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CCC2=O)cc1
InChIInChI=1S/C21H24N4O4S/c1-2-3-15-22-21(27)24-30(28,29)18-11-9-17(10-12-18)25-20(26)14-13-19(23-25)16-7-5-4-6-8-16/h4-12H,2-3,13-15H2,1H3,(H2,22,24,27)
InChIKeyHYRFZJLSGOFXSH-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.01
Rot. Bonds7

About 1-butyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]sulfonylurea

1-butyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]sulfonylurea (PubChem CID 46243104) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-butyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-butyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]sulfonylurea
PubChem CID46243104
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name1-butyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CCC2=O)cc1
InChIInChI=1S/C21H24N4O4S/c1-2-3-15-22-21(27)24-30(28,29)18-11-9-17(10-12-18)25-20(26)14-13-19(23-25)16-7-5-4-6-8-16/h4-12H,2-3,13-15H2,1H3,(H2,22,24,27)
InChIKeyHYRFZJLSGOFXSH-UHFFFAOYSA-N
XLogP3.01
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]sulfonylurea?
The IUPAC name of 1-butyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]sulfonylurea (CID 46243104) is 1-butyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]sulfonylurea.
What is the SMILES notation for 1-butyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]sulfonylurea?
The canonical SMILES for 1-butyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]sulfonylurea is CCCCNC(=O)NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CCC2=O)cc1.
What is the InChIKey of 1-butyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]sulfonylurea?
The InChIKey is HYRFZJLSGOFXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-2-3-15-22-21(27)24-30(28,29)18-11-9-17(10-12-18)25-20(26)14-13-19(23-25)16-7-5-4-6-8-16/h4-12H,2-3,13-15H2,1H3,(H2,22,24,27).
What are the key properties of 1-butyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]sulfonylurea?
1-butyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]sulfonylurea has a molecular weight of 428.51 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]sulfonylurea is sourced from PubChem (CID 46243104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).