[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfamoyl]benzoate

C25H26N2O7S — CID 24587991

IUPAC[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1OC
InChIInChI=1S/C25H26N2O7S/c1-16-8-10-19(11-9-16)27-35(30,31)21-7-5-6-18(14-21)25(29)34-17(2)24(28)26-20-12-13-22(32-3)23(15-20)33-4/h5-15,17,27H,1-4H3,(H,26,28)
InChIKeyRCQQYTDIJAEAMT-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.00
Rot. Bonds9

About [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfamoyl]benzoate

[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 24587991) has the molecular formula C25H26N2O7S and a molecular weight of 498.56 g/mol. Its IUPAC name is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfamoyl]benzoate
PubChem CID24587991
Molecular FormulaC25H26N2O7S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1OC
InChIInChI=1S/C25H26N2O7S/c1-16-8-10-19(11-9-16)27-35(30,31)21-7-5-6-18(14-21)25(29)34-17(2)24(28)26-20-12-13-22(32-3)23(15-20)33-4/h5-15,17,27H,1-4H3,(H,26,28)
InChIKeyRCQQYTDIJAEAMT-UHFFFAOYSA-N
XLogP4.00
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfamoyl]benzoate
CID 42997588
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 43014117
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 42977693
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 46619844
[1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42977439
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2372389
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate
CID 55422213
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 7744890
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfamoyl]benzoate
CID 8644524
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2099281
3-[(4-methylphenyl)sulfamoyl]-N-propan-2-ylbenzamide
CID 26499000
[(2S)-1-(methylamino)-1-oxopropan-2-yl] 3-[(2,4-dimethylphenyl)sulfamoyl]benzoate
CID 9068187

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfamoyl]benzoate (CID 24587991) is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfamoyl]benzoate is COc1ccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1OC.
What is the InChIKey of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is RCQQYTDIJAEAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7S/c1-16-8-10-19(11-9-16)27-35(30,31)21-7-5-6-18(14-21)25(29)34-17(2)24(28)26-20-12-13-22(32-3)23(15-20)33-4/h5-15,17,27H,1-4H3,(H,26,28).
What are the key properties of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfamoyl]benzoate?
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 498.56 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 24587991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).