2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoic acid

C13H15ClN2O5S — CID 22750973

IUPAC2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoic acid
SMILESC/C(=C\S(=O)(=O)NC(=O)NC(C)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN2O5S/c1-8(10-3-5-11(14)6-4-10)7-22(20,21)16-13(19)15-9(2)12(17)18/h3-7,9H,1-2H3,(H,17,18)(H2,15,16,19)/b8-7+
InChIKeyVKISUAUOSKHZLJ-BQYQJAHWSA-N
MW346.79 g/mol
LogP1.80
Rot. Bonds5

About 2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoic acid

2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoic acid (PubChem CID 22750973) has the molecular formula C13H15ClN2O5S and a molecular weight of 346.79 g/mol. Its IUPAC name is 2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoic acid
PubChem CID22750973
Molecular FormulaC13H15ClN2O5S
Molecular Weight346.79 g/mol
Exact Mass346.04
IUPAC Name2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoic acid
SMILESC/C(=C\S(=O)(=O)NC(=O)NC(C)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN2O5S/c1-8(10-3-5-11(14)6-4-10)7-22(20,21)16-13(19)15-9(2)12(17)18/h3-7,9H,1-2H3,(H,17,18)(H2,15,16,19)/b8-7+
InChIKeyVKISUAUOSKHZLJ-BQYQJAHWSA-N
XLogP1.80
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoic acid?
The IUPAC name of 2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoic acid (CID 22750973) is 2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoic acid is C/C(=C\S(=O)(=O)NC(=O)NC(C)C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoic acid?
The InChIKey is VKISUAUOSKHZLJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H15ClN2O5S/c1-8(10-3-5-11(14)6-4-10)7-22(20,21)16-13(19)15-9(2)12(17)18/h3-7,9H,1-2H3,(H,17,18)(H2,15,16,19)/b8-7+.
What are the key properties of 2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoic acid?
2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoic acid has a molecular weight of 346.79 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylcarbamoylamino]propanoic acid is sourced from PubChem (CID 22750973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).