[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate

C28H26ClFN4O6S — CID 23828890

IUPAC[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
SMILESCc1c(NC(=O)C(C)OC(=O)c2cc(S(=O)(=O)N(C)c3ccc(F)cc3)ccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H26ClFN4O6S/c1-17-25(27(36)34(32(17)3)21-8-6-5-7-9-21)31-26(35)18(2)40-28(37)23-16-22(14-15-24(23)29)41(38,39)33(4)20-12-10-19(30)11-13-20/h5-16,18H,1-4H3,(H,31,35)
InChIKeyJRKGDUWVXHBGKJ-UHFFFAOYSA-N
MW601.06 g/mol
LogP4.29
Rot. Bonds8

About [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate (PubChem CID 23828890) has the molecular formula C28H26ClFN4O6S and a molecular weight of 601.06 g/mol. Its IUPAC name is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
PubChem CID23828890
Molecular FormulaC28H26ClFN4O6S
Molecular Weight601.06 g/mol
Exact Mass600.12
IUPAC Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
SMILESCc1c(NC(=O)C(C)OC(=O)c2cc(S(=O)(=O)N(C)c3ccc(F)cc3)ccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H26ClFN4O6S/c1-17-25(27(36)34(32(17)3)21-8-6-5-7-9-21)31-26(35)18(2)40-28(37)23-16-22(14-15-24(23)29)41(38,39)33(4)20-12-10-19(30)11-13-20/h5-16,18H,1-4H3,(H,31,35)
InChIKeyJRKGDUWVXHBGKJ-UHFFFAOYSA-N
XLogP4.29
TPSA119.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.06
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
CID 23736794
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
CID 25044808
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 40942538
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 7743757
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 2577281
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 16958926
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-fluorophenoxy)propanamide
CID 1045739
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7415989
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 41096022
4-[benzenesulfonyl(methyl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 1107853
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 16523268
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7789752

Frequently Asked Questions

What is the IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate (CID 23828890) is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate is Cc1c(NC(=O)C(C)OC(=O)c2cc(S(=O)(=O)N(C)c3ccc(F)cc3)ccc2Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The InChIKey is JRKGDUWVXHBGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O6S/c1-17-25(27(36)34(32(17)3)21-8-6-5-7-9-21)31-26(35)18(2)40-28(37)23-16-22(14-15-24(23)29)41(38,39)33(4)20-12-10-19(30)11-13-20/h5-16,18H,1-4H3,(H,31,35).
What are the key properties of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate has a molecular weight of 601.06 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 23828890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).