[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(prop-2-enylsulfamoyl)benzoate

C18H22N4O5S — CID 8641654

IUPAC[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C18H22N4O5S/c1-5-10-19-28(25,26)15-8-6-14(7-9-15)18(24)27-11-16(23)20-17-12(2)21-22(4)13(17)3/h5-9,19H,1,10-11H2,2-4H3,(H,20,23)
InChIKeyXOGVBKSNYWUYQI-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.30
Rot. Bonds8

About [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(prop-2-enylsulfamoyl)benzoate

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(prop-2-enylsulfamoyl)benzoate (PubChem CID 8641654) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(prop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(prop-2-enylsulfamoyl)benzoate
PubChem CID8641654
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C18H22N4O5S/c1-5-10-19-28(25,26)15-8-6-14(7-9-15)18(24)27-11-16(23)20-17-12(2)21-22(4)13(17)3/h5-9,19H,1,10-11H2,2-4H3,(H,20,23)
InChIKeyXOGVBKSNYWUYQI-UHFFFAOYSA-N
XLogP1.30
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 33276915
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828442
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828428
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8568399
[2-(cyclopentylamino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828443
[2-(4-fluorophenyl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828416
[2-(azocan-1-yl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8568392
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-(methoxymethyl)benzoate
CID 8923514
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828473
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8568414
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7715938
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 11917258

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(prop-2-enylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(prop-2-enylsulfamoyl)benzoate (CID 8641654) is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(prop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(prop-2-enylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(prop-2-enylsulfamoyl)benzoate is C=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2c(C)nn(C)c2C)cc1.
What is the InChIKey of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(prop-2-enylsulfamoyl)benzoate?
The InChIKey is XOGVBKSNYWUYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-5-10-19-28(25,26)15-8-6-14(7-9-15)18(24)27-11-16(23)20-17-12(2)21-22(4)13(17)3/h5-9,19H,1,10-11H2,2-4H3,(H,20,23).
What are the key properties of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(prop-2-enylsulfamoyl)benzoate?
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(prop-2-enylsulfamoyl)benzoate has a molecular weight of 406.46 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(prop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 8641654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).