methyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylcarbamoylamino]propanoate

C13H15FN2O5S — CID 22750988

IUPACmethyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylcarbamoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)NS(=O)(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C13H15FN2O5S/c1-9(12(17)21-2)15-13(18)16-22(19,20)8-7-10-3-5-11(14)6-4-10/h3-9H,1-2H3,(H2,15,16,18)/b8-7+
InChIKeyRFZGABXRFOFQBC-BQYQJAHWSA-N
MW330.34 g/mol
LogP0.99
Rot. Bonds5

About methyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylcarbamoylamino]propanoate

methyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylcarbamoylamino]propanoate (PubChem CID 22750988) has the molecular formula C13H15FN2O5S and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylcarbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylcarbamoylamino]propanoate
PubChem CID22750988
Molecular FormulaC13H15FN2O5S
Molecular Weight330.34 g/mol
Exact Mass330.07
IUPAC Namemethyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylcarbamoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)NS(=O)(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C13H15FN2O5S/c1-9(12(17)21-2)15-13(18)16-22(19,20)8-7-10-3-5-11(14)6-4-10/h3-9H,1-2H3,(H2,15,16,18)/b8-7+
InChIKeyRFZGABXRFOFQBC-BQYQJAHWSA-N
XLogP0.99
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylcarbamoylamino]propanoate?
The IUPAC name of methyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylcarbamoylamino]propanoate (CID 22750988) is methyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylcarbamoylamino]propanoate.
What is the SMILES notation for methyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylcarbamoylamino]propanoate?
The canonical SMILES for methyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylcarbamoylamino]propanoate is COC(=O)C(C)NC(=O)NS(=O)(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of methyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylcarbamoylamino]propanoate?
The InChIKey is RFZGABXRFOFQBC-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H15FN2O5S/c1-9(12(17)21-2)15-13(18)16-22(19,20)8-7-10-3-5-11(14)6-4-10/h3-9H,1-2H3,(H2,15,16,18)/b8-7+.
What are the key properties of methyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylcarbamoylamino]propanoate?
methyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylcarbamoylamino]propanoate has a molecular weight of 330.34 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylcarbamoylamino]propanoate is sourced from PubChem (CID 22750988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).