methyl 4-[[[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]methyl]benzoate

C20H22N2O7S — CID 2373819

IUPACmethyl 4-[[[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)COC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H22N2O7S/c1-14-3-9-17(10-4-14)30(26,27)22-12-19(24)29-13-18(23)21-11-15-5-7-16(8-6-15)20(25)28-2/h3-10,22H,11-13H2,1-2H3,(H,21,23)
InChIKeyVHJJQXJLXQKWQD-UHFFFAOYSA-N
MW434.47 g/mol
LogP0.92
Rot. Bonds9

About methyl 4-[[[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]methyl]benzoate

methyl 4-[[[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]methyl]benzoate (PubChem CID 2373819) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is methyl 4-[[[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]methyl]benzoate
PubChem CID2373819
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC Namemethyl 4-[[[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)COC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H22N2O7S/c1-14-3-9-17(10-4-14)30(26,27)22-12-19(24)29-13-18(23)21-11-15-5-7-16(8-6-15)20(25)28-2/h3-10,22H,11-13H2,1-2H3,(H,21,23)
InChIKeyVHJJQXJLXQKWQD-UHFFFAOYSA-N
XLogP0.92
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

{2-[(S)-2-Phenyl-2-(4-sulfamoyl-benzoylamino)-acetylamino]-acetylamino}-acetic acid benzyl ester
CID 10437250
[2-(Cyclopentylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2095647
[2-(Cyclopentylamino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2097778
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2346486
[2-(Benzylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2363961
[2-(Cyclopentylcarbamoylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 3566939
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 4845870
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 5094837
2-[[4-(Diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate
CID 2328727
[2-(Benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2346668
[2-(Benzylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2357803
[2-Oxo-2-(propan-2-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2363938

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]methyl]benzoate (CID 2373819) is methyl 4-[[[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)COC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[[[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]methyl]benzoate?
The InChIKey is VHJJQXJLXQKWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-14-3-9-17(10-4-14)30(26,27)22-12-19(24)29-13-18(23)21-11-15-5-7-16(8-6-15)20(25)28-2/h3-10,22H,11-13H2,1-2H3,(H,21,23).
What are the key properties of methyl 4-[[[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]methyl]benzoate?
methyl 4-[[[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]methyl]benzoate has a molecular weight of 434.47 g/mol, XLogP of 0.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[2-[(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]methyl]benzoate is sourced from PubChem (CID 2373819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).