ethyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate

C19H21ClN2O5S — CID 2228143

IUPACethyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C19H21ClN2O5S/c1-3-27-19(24)15-6-10-17(11-7-15)21-18(23)13-22(28(2,25)26)12-14-4-8-16(20)9-5-14/h4-11H,3,12-13H2,1-2H3,(H,21,23)
InChIKeyJWLFUIUUPLKJNG-UHFFFAOYSA-N
MW424.91 g/mol
LogP2.92
Rot. Bonds8

About ethyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate

ethyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate (PubChem CID 2228143) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate
PubChem CID2228143
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC Nameethyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C19H21ClN2O5S/c1-3-27-19(24)15-6-10-17(11-7-15)21-18(23)13-22(28(2,25)26)12-14-4-8-16(20)9-5-14/h4-11H,3,12-13H2,1-2H3,(H,21,23)
InChIKeyJWLFUIUUPLKJNG-UHFFFAOYSA-N
XLogP2.92
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate (CID 2228143) is ethyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate?
The InChIKey is JWLFUIUUPLKJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/c1-3-27-19(24)15-6-10-17(11-7-15)21-18(23)13-22(28(2,25)26)12-14-4-8-16(20)9-5-14/h4-11H,3,12-13H2,1-2H3,(H,21,23).
What are the key properties of ethyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate?
ethyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate has a molecular weight of 424.91 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]amino]benzoate is sourced from PubChem (CID 2228143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).