[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate

C25H26N2O5S — CID 55418987

IUPAC[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCc1ccc(C)c(NC(=O)C(C)OC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c1
InChIInChI=1S/C25H26N2O5S/c1-17-10-11-18(2)23(16-17)26-24(28)19(3)32-25(29)20-12-14-22(15-13-20)33(30,31)27(4)21-8-6-5-7-9-21/h5-16,19H,1-4H3,(H,26,28)
InChIKeyYRNRGLUFNGYKQK-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.31
Rot. Bonds7

About [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate

[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 55418987) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID55418987
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCc1ccc(C)c(NC(=O)C(C)OC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c1
InChIInChI=1S/C25H26N2O5S/c1-17-10-11-18(2)23(16-17)26-24(28)19(3)32-25(29)20-12-14-22(15-13-20)33(30,31)27(4)21-8-6-5-7-9-21/h5-16,19H,1-4H3,(H,26,28)
InChIKeyYRNRGLUFNGYKQK-UHFFFAOYSA-N
XLogP4.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598698
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 7440122
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 55422664
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 5218406
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598432
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598774
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 46619200
[(2S)-1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 41293152
[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 5017132
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23915988
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
CID 46623738
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513203

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate (CID 55418987) is [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate is Cc1ccc(C)c(NC(=O)C(C)OC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c1.
What is the InChIKey of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is YRNRGLUFNGYKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-17-10-11-18(2)23(16-17)26-24(28)19(3)32-25(29)20-12-14-22(15-13-20)33(30,31)27(4)21-8-6-5-7-9-21/h5-16,19H,1-4H3,(H,26,28).
What are the key properties of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate?
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 466.56 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 55418987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).