[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate

C25H26N2O7S — CID 55310705

IUPAC[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc(OC)c1
InChIInChI=1S/C25H26N2O7S/c1-17-5-11-23(12-6-17)35(30,31)27(2)20-9-7-18(8-10-20)25(29)34-16-24(28)26-19-13-21(32-3)15-22(14-19)33-4/h5-15H,16H2,1-4H3,(H,26,28)
InChIKeyBZKUCWGBFDAMLK-UHFFFAOYSA-N
MW498.56 g/mol
LogP3.63
Rot. Bonds9

About [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate (PubChem CID 55310705) has the molecular formula C25H26N2O7S and a molecular weight of 498.56 g/mol. Its IUPAC name is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
PubChem CID55310705
Molecular FormulaC25H26N2O7S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc(OC)c1
InChIInChI=1S/C25H26N2O7S/c1-17-5-11-23(12-6-17)35(30,31)27(2)20-9-7-18(8-10-20)25(29)34-16-24(28)26-19-13-21(32-3)15-22(14-19)33-4/h5-15H,16H2,1-4H3,(H,26,28)
InChIKeyBZKUCWGBFDAMLK-UHFFFAOYSA-N
XLogP3.63
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate with MolForge

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Related Compounds

[2-(3,5-difluoroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 36501143
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 2515065
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 55310716
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 16514939
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-aminobenzoate
CID 23859785
[2-(4-methoxyanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 4854134
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 55317217
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 16514934
[2-(3-methylanilino)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943342
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519415
[2-(3,5-dichloroanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2115425
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 16533371

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate (CID 55310705) is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate is COc1cc(NC(=O)COC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc(OC)c1.
What is the InChIKey of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
The InChIKey is BZKUCWGBFDAMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7S/c1-17-5-11-23(12-6-17)35(30,31)27(2)20-9-7-18(8-10-20)25(29)34-16-24(28)26-19-13-21(32-3)15-22(14-19)33-4/h5-15H,16H2,1-4H3,(H,26,28).
What are the key properties of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 498.56 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 55310705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).