[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate

C25H26N2O7S — CID 4854130

IUPAC[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3cc(C)ccc3OC)c2)cc1
InChIInChI=1S/C25H26N2O7S/c1-17-8-13-23(33-4)22(14-17)26-24(28)16-34-25(29)18-6-5-7-21(15-18)35(30,31)27(2)19-9-11-20(32-3)12-10-19/h5-15H,16H2,1-4H3,(H,26,28)
InChIKeyODVZFNVWVYFGFF-UHFFFAOYSA-N
MW498.56 g/mol
LogP3.63
Rot. Bonds9

About [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate (PubChem CID 4854130) has the molecular formula C25H26N2O7S and a molecular weight of 498.56 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
PubChem CID4854130
Molecular FormulaC25H26N2O7S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3cc(C)ccc3OC)c2)cc1
InChIInChI=1S/C25H26N2O7S/c1-17-8-13-23(33-4)22(14-17)26-24(28)16-34-25(29)18-6-5-7-21(15-18)35(30,31)27(2)19-9-11-20(32-3)12-10-19/h5-15H,16H2,1-4H3,(H,26,28)
InChIKeyODVZFNVWVYFGFF-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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
The IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate (CID 4854130) is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate is COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3cc(C)ccc3OC)c2)cc1.
What is the InChIKey of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
The InChIKey is ODVZFNVWVYFGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7S/c1-17-8-13-23(33-4)22(14-17)26-24(28)16-34-25(29)18-6-5-7-21(15-18)35(30,31)27(2)19-9-11-20(32-3)12-10-19/h5-15H,16H2,1-4H3,(H,26,28).
What are the key properties of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]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-(2-methoxy-5-methylanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 4854130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).