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

C20H24N2O5S — CID 4675849

IUPACethyl 4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H24N2O5S/c1-4-22(28(25,26)18-12-6-15(3)7-13-18)14-19(23)21-17-10-8-16(9-11-17)20(24)27-5-2/h6-13H,4-5,14H2,1-3H3,(H,21,23)
InChIKeyGVQAGBATIFLHCI-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.82
Rot. Bonds8

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

ethyl 4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate (PubChem CID 4675849) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is ethyl 4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
PubChem CID4675849
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Nameethyl 4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H24N2O5S/c1-4-22(28(25,26)18-12-6-15(3)7-13-18)14-19(23)21-17-10-8-16(9-11-17)20(24)27-5-2/h6-13H,4-5,14H2,1-3H3,(H,21,23)
InChIKeyGVQAGBATIFLHCI-UHFFFAOYSA-N
XLogP2.82
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 1333816
ethyl 4-[[2-[ethyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]benzoate
CID 2217901
ethyl 2-[4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100795858
ethyl 4-[ethyl-[2-(ethylamino)-2-oxoethyl]sulfamoyl]benzoate
CID 24678382
methyl 4-[[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate
CID 2242857
methyl 4-[[2-[ethyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]benzoate
CID 2986721
butyl 4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate
CID 45372656
ethyl 4-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30171209
2-[[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 2459457
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 55314654
N-[4-(cyanomethyl)phenyl]-2-[ethyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100798669
ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 2197414

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate (CID 4675849) is ethyl 4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate?
The InChIKey is GVQAGBATIFLHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-4-22(28(25,26)18-12-6-15(3)7-13-18)14-19(23)21-17-10-8-16(9-11-17)20(24)27-5-2/h6-13H,4-5,14H2,1-3H3,(H,21,23).
What are the key properties of ethyl 4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate?
ethyl 4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate has a molecular weight of 404.49 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate is sourced from PubChem (CID 4675849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).