[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate

C25H26N2O6S — CID 2579517

IUPAC[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1
InChIInChI=1S/C25H26N2O6S/c1-17-5-4-6-21(13-17)27-34(30,31)23-14-20(10-7-18(23)2)25(29)33-16-24(28)26-15-19-8-11-22(32-3)12-9-19/h4-14,27H,15-16H2,1-3H3,(H,26,28)
InChIKeyDUQDOWNEFKRRDX-UHFFFAOYSA-N
MW482.56 g/mol
LogP3.59
Rot. Bonds9

About [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate (PubChem CID 2579517) has the molecular formula C25H26N2O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate
PubChem CID2579517
Molecular FormulaC25H26N2O6S
Molecular Weight482.56 g/mol
Exact Mass482.15
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1
InChIInChI=1S/C25H26N2O6S/c1-17-5-4-6-21(13-17)27-34(30,31)23-14-20(10-7-18(23)2)25(29)33-16-24(28)26-15-19-8-11-22(32-3)12-9-19/h4-14,27H,15-16H2,1-3H3,(H,26,28)
InChIKeyDUQDOWNEFKRRDX-UHFFFAOYSA-N
XLogP3.59
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563668
N-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)sulfamoyl]-4-methylbenzamide
CID 2634660
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate
CID 25434009
N-[(1R)-1-(4-methoxyphenyl)propyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 92686080
N-[(4-methoxyphenyl)methyl]-4-methyl-3-[(2-methylphenyl)sulfamoyl]benzamide
CID 2234266
ethyl 4-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 3610783
[2-(ethylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2706772
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2512361
5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 2982299
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2506159
[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 2626936
N-[(4-fluorophenyl)methyl]-2-[4-[(3-methylphenyl)sulfamoyl]phenoxy]acetamide
CID 28553452

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate (CID 2579517) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate is COc1ccc(CNC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate?
The InChIKey is DUQDOWNEFKRRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6S/c1-17-5-4-6-21(13-17)27-34(30,31)23-14-20(10-7-18(23)2)25(29)33-16-24(28)26-15-19-8-11-22(32-3)12-9-19/h4-14,27H,15-16H2,1-3H3,(H,26,28).
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate?
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate has a molecular weight of 482.56 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2579517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).