ethyl 2-[[(E)-2-(3-chlorophenyl)ethenyl]sulfonylcarbamoylamino]acetate

C13H15ClN2O5S — CID 22750876

IUPACethyl 2-[[(E)-2-(3-chlorophenyl)ethenyl]sulfonylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NS(=O)(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C13H15ClN2O5S/c1-2-21-12(17)9-15-13(18)16-22(19,20)7-6-10-4-3-5-11(14)8-10/h3-8H,2,9H2,1H3,(H2,15,16,18)/b7-6+
InChIKeyDHFGHLOKBYTTRH-VOTSOKGWSA-N
MW346.79 g/mol
LogP1.50
Rot. Bonds6

About ethyl 2-[[(E)-2-(3-chlorophenyl)ethenyl]sulfonylcarbamoylamino]acetate

ethyl 2-[[(E)-2-(3-chlorophenyl)ethenyl]sulfonylcarbamoylamino]acetate (PubChem CID 22750876) has the molecular formula C13H15ClN2O5S and a molecular weight of 346.79 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-(3-chlorophenyl)ethenyl]sulfonylcarbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-2-(3-chlorophenyl)ethenyl]sulfonylcarbamoylamino]acetate
PubChem CID22750876
Molecular FormulaC13H15ClN2O5S
Molecular Weight346.79 g/mol
Exact Mass346.04
IUPAC Nameethyl 2-[[(E)-2-(3-chlorophenyl)ethenyl]sulfonylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NS(=O)(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C13H15ClN2O5S/c1-2-21-12(17)9-15-13(18)16-22(19,20)7-6-10-4-3-5-11(14)8-10/h3-8H,2,9H2,1H3,(H2,15,16,18)/b7-6+
InChIKeyDHFGHLOKBYTTRH-VOTSOKGWSA-N
XLogP1.50
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-2-(3-chlorophenyl)ethenyl]sulfonylcarbamoylamino]acetate?
The IUPAC name of ethyl 2-[[(E)-2-(3-chlorophenyl)ethenyl]sulfonylcarbamoylamino]acetate (CID 22750876) is ethyl 2-[[(E)-2-(3-chlorophenyl)ethenyl]sulfonylcarbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-2-(3-chlorophenyl)ethenyl]sulfonylcarbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[(E)-2-(3-chlorophenyl)ethenyl]sulfonylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NS(=O)(=O)/C=C/c1cccc(Cl)c1.
What is the InChIKey of ethyl 2-[[(E)-2-(3-chlorophenyl)ethenyl]sulfonylcarbamoylamino]acetate?
The InChIKey is DHFGHLOKBYTTRH-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H15ClN2O5S/c1-2-21-12(17)9-15-13(18)16-22(19,20)7-6-10-4-3-5-11(14)8-10/h3-8H,2,9H2,1H3,(H2,15,16,18)/b7-6+.
What are the key properties of ethyl 2-[[(E)-2-(3-chlorophenyl)ethenyl]sulfonylcarbamoylamino]acetate?
ethyl 2-[[(E)-2-(3-chlorophenyl)ethenyl]sulfonylcarbamoylamino]acetate has a molecular weight of 346.79 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-2-(3-chlorophenyl)ethenyl]sulfonylcarbamoylamino]acetate is sourced from PubChem (CID 22750876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).