[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate

C24H23ClN2O7S — CID 2123975

IUPAC[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)c(OC)c1
InChIInChI=1S/C24H23ClN2O7S/c1-27(18-8-5-7-17(25)13-18)35(30,31)20-9-4-6-16(12-20)24(29)34-15-23(28)26-21-11-10-19(32-2)14-22(21)33-3/h4-14H,15H2,1-3H3,(H,26,28)
InChIKeyUASNILKKAHPDSB-UHFFFAOYSA-N
MW518.98 g/mol
LogP3.98
Rot. Bonds9

About [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate (PubChem CID 2123975) has the molecular formula C24H23ClN2O7S and a molecular weight of 518.98 g/mol. Its IUPAC name is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
PubChem CID2123975
Molecular FormulaC24H23ClN2O7S
Molecular Weight518.98 g/mol
Exact Mass518.09
IUPAC Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)c(OC)c1
InChIInChI=1S/C24H23ClN2O7S/c1-27(18-8-5-7-17(25)13-18)35(30,31)20-9-4-6-16(12-20)24(29)34-15-23(28)26-21-11-10-19(32-2)14-22(21)33-3/h4-14H,15H2,1-3H3,(H,26,28)
InChIKeyUASNILKKAHPDSB-UHFFFAOYSA-N
XLogP3.98
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.98
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate?
The IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate (CID 2123975) is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate is COc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate?
The InChIKey is UASNILKKAHPDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O7S/c1-27(18-8-5-7-17(25)13-18)35(30,31)20-9-4-6-16(12-20)24(29)34-15-23(28)26-21-11-10-19(32-2)14-22(21)33-3/h4-14H,15H2,1-3H3,(H,26,28).
What are the key properties of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate?
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate has a molecular weight of 518.98 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 2123975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).