methyl 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylcarbamoylamino]acetate

C13H16N2O5S — CID 22750929

IUPACmethyl 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylcarbamoylamino]acetate
SMILESCOC(=O)CNC(=O)NS(=O)(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C13H16N2O5S/c1-10-3-5-11(6-4-10)7-8-21(18,19)15-13(17)14-9-12(16)20-2/h3-8H,9H2,1-2H3,(H2,14,15,17)/b8-7+
InChIKeyOGICWUZTFVURGC-BQYQJAHWSA-N
MW312.35 g/mol
LogP0.77
Rot. Bonds5

About methyl 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylcarbamoylamino]acetate

methyl 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylcarbamoylamino]acetate (PubChem CID 22750929) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is methyl 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylcarbamoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylcarbamoylamino]acetate
PubChem CID22750929
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Namemethyl 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylcarbamoylamino]acetate
SMILESCOC(=O)CNC(=O)NS(=O)(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C13H16N2O5S/c1-10-3-5-11(6-4-10)7-8-21(18,19)15-13(17)14-9-12(16)20-2/h3-8H,9H2,1-2H3,(H2,14,15,17)/b8-7+
InChIKeyOGICWUZTFVURGC-BQYQJAHWSA-N
XLogP0.77
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.77
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-methylphenyl)ethenyl]sulfonylcarbamoylamino]acetate?
The IUPAC name of methyl 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylcarbamoylamino]acetate (CID 22750929) is methyl 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylcarbamoylamino]acetate.
What is the SMILES notation for methyl 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylcarbamoylamino]acetate?
The canonical SMILES for methyl 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylcarbamoylamino]acetate is COC(=O)CNC(=O)NS(=O)(=O)/C=C/c1ccc(C)cc1.
What is the InChIKey of methyl 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylcarbamoylamino]acetate?
The InChIKey is OGICWUZTFVURGC-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-10-3-5-11(6-4-10)7-8-21(18,19)15-13(17)14-9-12(16)20-2/h3-8H,9H2,1-2H3,(H2,14,15,17)/b8-7+.
What are the key properties of methyl 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylcarbamoylamino]acetate?
methyl 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylcarbamoylamino]acetate has a molecular weight of 312.35 g/mol, XLogP of 0.77, 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-methylphenyl)ethenyl]sulfonylcarbamoylamino]acetate is sourced from PubChem (CID 22750929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).