[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate

C22H23ClN4O5S — CID 29437322

IUPAC[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccc(C)cc3)c2C)ccc1Cl
InChIInChI=1S/C22H23ClN4O5S/c1-13-5-8-17(9-6-13)27-15(3)21(14(2)26-27)25-20(28)12-32-22(29)16-7-10-18(23)19(11-16)33(30,31)24-4/h5-11,24H,12H2,1-4H3,(H,25,28)
InChIKeyVCICGFUJZUWBAU-UHFFFAOYSA-N
MW490.97 g/mol
LogP3.15
Rot. Bonds7

About [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate

[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate (PubChem CID 29437322) has the molecular formula C22H23ClN4O5S and a molecular weight of 490.97 g/mol. Its IUPAC name is [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
PubChem CID29437322
Molecular FormulaC22H23ClN4O5S
Molecular Weight490.97 g/mol
Exact Mass490.11
IUPAC Name[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccc(C)cc3)c2C)ccc1Cl
InChIInChI=1S/C22H23ClN4O5S/c1-13-5-8-17(9-6-13)27-15(3)21(14(2)26-27)25-20(28)12-32-22(29)16-7-10-18(23)19(11-16)33(30,31)24-4/h5-11,24H,12H2,1-4H3,(H,25,28)
InChIKeyVCICGFUJZUWBAU-UHFFFAOYSA-N
XLogP3.15
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.97
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 40553068
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8820955
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 40582229
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 16600981
[2-(methylamino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823641
(2-anilino-2-oxoethyl) 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823722
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55643791
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771092
[2-(4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823723
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823626
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2662355
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823611

Frequently Asked Questions

What is the IUPAC name of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate (CID 29437322) is [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccc(C)cc3)c2C)ccc1Cl.
What is the InChIKey of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The InChIKey is VCICGFUJZUWBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O5S/c1-13-5-8-17(9-6-13)27-15(3)21(14(2)26-27)25-20(28)12-32-22(29)16-7-10-18(23)19(11-16)33(30,31)24-4/h5-11,24H,12H2,1-4H3,(H,25,28).
What are the key properties of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate has a molecular weight of 490.97 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 29437322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).