methyl 4-[[2-(6-cyclohexylsulfonyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetyl]amino]benzoate

C21H23N5O6S — CID 46507773

IUPACmethyl 4-[[2-(6-cyclohexylsulfonyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2nc3ccc(S(=O)(=O)C4CCCCC4)nn3c2=O)cc1
InChIInChI=1S/C21H23N5O6S/c1-32-20(28)14-7-9-15(10-8-14)22-18(27)13-25-21(29)26-17(23-25)11-12-19(24-26)33(30,31)16-5-3-2-4-6-16/h7-12,16H,2-6,13H2,1H3,(H,22,27)
InChIKeyHSRNNVJPIDFOOB-UHFFFAOYSA-N
MW473.51 g/mol
LogP1.42
Rot. Bonds6

About methyl 4-[[2-(6-cyclohexylsulfonyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetyl]amino]benzoate

methyl 4-[[2-(6-cyclohexylsulfonyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetyl]amino]benzoate (PubChem CID 46507773) has the molecular formula C21H23N5O6S and a molecular weight of 473.51 g/mol. Its IUPAC name is methyl 4-[[2-(6-cyclohexylsulfonyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(6-cyclohexylsulfonyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetyl]amino]benzoate
PubChem CID46507773
Molecular FormulaC21H23N5O6S
Molecular Weight473.51 g/mol
Exact Mass473.14
IUPAC Namemethyl 4-[[2-(6-cyclohexylsulfonyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2nc3ccc(S(=O)(=O)C4CCCCC4)nn3c2=O)cc1
InChIInChI=1S/C21H23N5O6S/c1-32-20(28)14-7-9-15(10-8-14)22-18(27)13-25-21(29)26-17(23-25)11-12-19(24-26)33(30,31)16-5-3-2-4-6-16/h7-12,16H,2-6,13H2,1H3,(H,22,27)
InChIKeyHSRNNVJPIDFOOB-UHFFFAOYSA-N
XLogP1.42
TPSA141.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[[2-(6-cyclohexylsulfonyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-bromophenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 50785332
methyl 4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]benzoate
CID 52902310
N-(3-chloro-4-methoxyphenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 50785368
2-[6-(benzenesulfonyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(3-methoxyphenyl)acetamide
CID 53073211
methyl 4-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 566860
methyl 4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]benzoate
CID 9068811
methyl 4-[[2-(5-amino-3-methylsulfanyl-4-methylsulfonylpyrazol-1-yl)acetyl]amino]benzoate
CID 50790584
methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate
CID 558416
methyl 4-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 113148971
methyl 4-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942635
methyl 4-[[2-[(4S)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 7619230
methyl 4-[[6-(cycloheptylamino)pyridine-3-carbonyl]amino]benzoate
CID 109161045

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(6-cyclohexylsulfonyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(6-cyclohexylsulfonyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetyl]amino]benzoate (CID 46507773) is methyl 4-[[2-(6-cyclohexylsulfonyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(6-cyclohexylsulfonyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(6-cyclohexylsulfonyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2nc3ccc(S(=O)(=O)C4CCCCC4)nn3c2=O)cc1.
What is the InChIKey of methyl 4-[[2-(6-cyclohexylsulfonyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetyl]amino]benzoate?
The InChIKey is HSRNNVJPIDFOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O6S/c1-32-20(28)14-7-9-15(10-8-14)22-18(27)13-25-21(29)26-17(23-25)11-12-19(24-26)33(30,31)16-5-3-2-4-6-16/h7-12,16H,2-6,13H2,1H3,(H,22,27).
What are the key properties of methyl 4-[[2-(6-cyclohexylsulfonyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetyl]amino]benzoate?
methyl 4-[[2-(6-cyclohexylsulfonyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetyl]amino]benzoate has a molecular weight of 473.51 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(6-cyclohexylsulfonyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 46507773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).