methyl 4-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate

C25H26N2O7S — CID 2206047

IUPACmethyl 4-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H26N2O7S/c1-17-5-12-21(13-6-17)35(30,31)27(22-14-11-20(32-2)15-23(22)33-3)16-24(28)26-19-9-7-18(8-10-19)25(29)34-4/h5-15H,16H2,1-4H3,(H,26,28)
InChIKeyTXXSOAARRCAYKT-UHFFFAOYSA-N
MW498.56 g/mol
LogP3.63
Rot. Bonds9

About methyl 4-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate

methyl 4-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate (PubChem CID 2206047) has the molecular formula C25H26N2O7S and a molecular weight of 498.56 g/mol. Its IUPAC name is methyl 4-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
PubChem CID2206047
Molecular FormulaC25H26N2O7S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Namemethyl 4-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H26N2O7S/c1-17-5-12-21(13-6-17)35(30,31)27(22-14-11-20(32-2)15-23(22)33-3)16-24(28)26-19-9-7-18(8-10-19)25(29)34-4/h5-15H,16H2,1-4H3,(H,26,28)
InChIKeyTXXSOAARRCAYKT-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 methyl 4-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate with MolForge

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Related Compounds

2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43881526
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(4-methoxyphenyl)acetamide
CID 30170549
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-(3,4-dimethylphenyl)acetamide
CID 2890006
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43881187
2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-(4-methylphenyl)acetamide
CID 997549
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 43880325
N-(4-cyclopentyloxyphenyl)-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30215347
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]acetamide
CID 3921023
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]acetamide
CID 43881498
2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126123434
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(4-methoxyphenyl)acetamide
CID 3885413
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-(4-methylphenyl)acetamide
CID 30169948

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate (CID 2206047) is methyl 4-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The InChIKey is TXXSOAARRCAYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7S/c1-17-5-12-21(13-6-17)35(30,31)27(22-14-11-20(32-2)15-23(22)33-3)16-24(28)26-19-9-7-18(8-10-19)25(29)34-4/h5-15H,16H2,1-4H3,(H,26,28).
What are the key properties of methyl 4-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
methyl 4-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]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 methyl 4-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 2206047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).