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

C17H16ClNO3S — CID 678987

IUPACethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H16ClNO3S/c1-2-22-17(21)12-3-7-14(8-4-12)19-16(20)11-23-15-9-5-13(18)6-10-15/h3-10H,2,11H2,1H3,(H,19,20)
InChIKeyUSTLQRIMGFRPTK-UHFFFAOYSA-N
MW349.84 g/mol
LogP4.25
Rot. Bonds6

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

ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoate (PubChem CID 678987) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoate
PubChem CID678987
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Nameethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H16ClNO3S/c1-2-22-17(21)12-3-7-14(8-4-12)19-16(20)11-23-15-9-5-13(18)6-10-15/h3-10H,2,11H2,1H3,(H,19,20)
InChIKeyUSTLQRIMGFRPTK-UHFFFAOYSA-N
XLogP4.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoate (CID 678987) is ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoate?
The InChIKey is USTLQRIMGFRPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c1-2-22-17(21)12-3-7-14(8-4-12)19-16(20)11-23-15-9-5-13(18)6-10-15/h3-10H,2,11H2,1H3,(H,19,20).
What are the key properties of ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoate has a molecular weight of 349.84 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 678987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).