ethyl 4-[[2-(4-chlorophenyl)sulfonylacetyl]amino]benzoate

C17H16ClNO5S — CID 7543991

IUPACethyl 4-[[2-(4-chlorophenyl)sulfonylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H16ClNO5S/c1-2-24-17(21)12-3-7-14(8-4-12)19-16(20)11-25(22,23)15-9-5-13(18)6-10-15/h3-10H,2,11H2,1H3,(H,19,20)
InChIKeyDOGDMYLKIGBYDN-UHFFFAOYSA-N
MW381.84 g/mol
LogP2.93
Rot. Bonds6

About ethyl 4-[[2-(4-chlorophenyl)sulfonylacetyl]amino]benzoate

ethyl 4-[[2-(4-chlorophenyl)sulfonylacetyl]amino]benzoate (PubChem CID 7543991) has the molecular formula C17H16ClNO5S and a molecular weight of 381.84 g/mol. Its IUPAC name is ethyl 4-[[2-(4-chlorophenyl)sulfonylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-chlorophenyl)sulfonylacetyl]amino]benzoate
PubChem CID7543991
Molecular FormulaC17H16ClNO5S
Molecular Weight381.84 g/mol
Exact Mass381.04
IUPAC Nameethyl 4-[[2-(4-chlorophenyl)sulfonylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H16ClNO5S/c1-2-24-17(21)12-3-7-14(8-4-12)19-16(20)11-25(22,23)15-9-5-13(18)6-10-15/h3-10H,2,11H2,1H3,(H,19,20)
InChIKeyDOGDMYLKIGBYDN-UHFFFAOYSA-N
XLogP2.93
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 52.93
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)sulfonylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-chlorophenyl)sulfonylacetyl]amino]benzoate (CID 7543991) is ethyl 4-[[2-(4-chlorophenyl)sulfonylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-chlorophenyl)sulfonylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-chlorophenyl)sulfonylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-(4-chlorophenyl)sulfonylacetyl]amino]benzoate?
The InChIKey is DOGDMYLKIGBYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5S/c1-2-24-17(21)12-3-7-14(8-4-12)19-16(20)11-25(22,23)15-9-5-13(18)6-10-15/h3-10H,2,11H2,1H3,(H,19,20).
What are the key properties of ethyl 4-[[2-(4-chlorophenyl)sulfonylacetyl]amino]benzoate?
ethyl 4-[[2-(4-chlorophenyl)sulfonylacetyl]amino]benzoate has a molecular weight of 381.84 g/mol, XLogP of 2.93, 6 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)sulfonylacetyl]amino]benzoate is sourced from PubChem (CID 7543991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).