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

C21H23ClN4O4S — CID 46243210

IUPAC1-butyl-3-[4-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(N2N=C(c3ccc(Cl)cc3)CCC2=O)cc1
InChIInChI=1S/C21H23ClN4O4S/c1-2-3-14-23-21(28)25-31(29,30)18-10-8-17(9-11-18)26-20(27)13-12-19(24-26)15-4-6-16(22)7-5-15/h4-11H,2-3,12-14H2,1H3,(H2,23,25,28)
InChIKeyXABHCDUDCYTQPJ-UHFFFAOYSA-N
MW462.96 g/mol
LogP3.66
Rot. Bonds7

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

1-butyl-3-[4-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]phenyl]sulfonylurea (PubChem CID 46243210) has the molecular formula C21H23ClN4O4S and a molecular weight of 462.96 g/mol. Its IUPAC name is 1-butyl-3-[4-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]phenyl]sulfonylurea.

Molecular Properties

Compound Name1-butyl-3-[4-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]phenyl]sulfonylurea
PubChem CID46243210
Molecular FormulaC21H23ClN4O4S
Molecular Weight462.96 g/mol
Exact Mass462.11
IUPAC Name1-butyl-3-[4-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(N2N=C(c3ccc(Cl)cc3)CCC2=O)cc1
InChIInChI=1S/C21H23ClN4O4S/c1-2-3-14-23-21(28)25-31(29,30)18-10-8-17(9-11-18)26-20(27)13-12-19(24-26)15-4-6-16(22)7-5-15/h4-11H,2-3,12-14H2,1H3,(H2,23,25,28)
InChIKeyXABHCDUDCYTQPJ-UHFFFAOYSA-N
XLogP3.66
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 53.66
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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Related Compounds

1-butyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]sulfonylurea
CID 46243104
1-(4-chlorophenyl)sulfonyl-3-hexylurea
CID 119056344
zinc 1-butyl-3-(4-methylphenyl)sulfonylurea
CID 54606239
1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea;1-butyl-3-(4-methylphenyl)sulfonylurea
CID 66869930
1-(4-methylphenyl)sulfonyl-3-tetradecylurea
CID 21459633
1-(4-chlorophenyl)sulfonyl-3-(3-methylsulfanylpropyl)urea
CID 165345290
1-butyl-3-[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylurea
CID 21011566
1-(4-aminophenyl)sulfonyl-3-pentylurea
CID 40714265
1-(benzenesulfonyl)-3-pentylurea
CID 70503180
3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzoic acid
CID 45408122
1-butyl-3-(4-methylphenyl)sulfonylurea;1-carbamimidoylguanidine
CID 176531808
3-[[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]propyl-trimethylazanium
CID 3017180

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]phenyl]sulfonylurea?
The IUPAC name of 1-butyl-3-[4-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]phenyl]sulfonylurea (CID 46243210) is 1-butyl-3-[4-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]phenyl]sulfonylurea.
What is the SMILES notation for 1-butyl-3-[4-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]phenyl]sulfonylurea?
The canonical SMILES for 1-butyl-3-[4-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]phenyl]sulfonylurea is CCCCNC(=O)NS(=O)(=O)c1ccc(N2N=C(c3ccc(Cl)cc3)CCC2=O)cc1.
What is the InChIKey of 1-butyl-3-[4-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]phenyl]sulfonylurea?
The InChIKey is XABHCDUDCYTQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O4S/c1-2-3-14-23-21(28)25-31(29,30)18-10-8-17(9-11-18)26-20(27)13-12-19(24-26)15-4-6-16(22)7-5-15/h4-11H,2-3,12-14H2,1H3,(H2,23,25,28).
What are the key properties of 1-butyl-3-[4-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]phenyl]sulfonylurea?
1-butyl-3-[4-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]phenyl]sulfonylurea has a molecular weight of 462.96 g/mol, XLogP of 3.66, 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-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]phenyl]sulfonylurea is sourced from PubChem (CID 46243210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).