methyl 2-[[(E)-1-phenylprop-1-en-2-yl]sulfonylcarbamoylamino]acetate

C13H16N2O5S — CID 22750847

IUPACmethyl 2-[[(E)-1-phenylprop-1-en-2-yl]sulfonylcarbamoylamino]acetate
SMILESCOC(=O)CNC(=O)NS(=O)(=O)/C(C)=C/c1ccccc1
InChIInChI=1S/C13H16N2O5S/c1-10(8-11-6-4-3-5-7-11)21(18,19)15-13(17)14-9-12(16)20-2/h3-8H,9H2,1-2H3,(H2,14,15,17)/b10-8+
InChIKeyCVLJIFBZUXDQFK-CSKARUKUSA-N
MW312.35 g/mol
LogP0.85
Rot. Bonds5

About methyl 2-[[(E)-1-phenylprop-1-en-2-yl]sulfonylcarbamoylamino]acetate

methyl 2-[[(E)-1-phenylprop-1-en-2-yl]sulfonylcarbamoylamino]acetate (PubChem CID 22750847) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is methyl 2-[[(E)-1-phenylprop-1-en-2-yl]sulfonylcarbamoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(E)-1-phenylprop-1-en-2-yl]sulfonylcarbamoylamino]acetate
PubChem CID22750847
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Namemethyl 2-[[(E)-1-phenylprop-1-en-2-yl]sulfonylcarbamoylamino]acetate
SMILESCOC(=O)CNC(=O)NS(=O)(=O)/C(C)=C/c1ccccc1
InChIInChI=1S/C13H16N2O5S/c1-10(8-11-6-4-3-5-7-11)21(18,19)15-13(17)14-9-12(16)20-2/h3-8H,9H2,1-2H3,(H2,14,15,17)/b10-8+
InChIKeyCVLJIFBZUXDQFK-CSKARUKUSA-N
XLogP0.85
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 ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-Oxo-2-[(propylcarbamoyl)amino]ethyl 2-(2-phenylethenesulfonamido)acetate
CID 5783061
ethyl N-[(3-{[(benzylsulfonyl)amino]methyl}-1-piperidinyl)carbonyl]glycinate
CID 16189562
2-[(4-Methylphenyl)sulfonylcarbamoylamino]acetic acid
CID 396484
Methyl 2-[({2-[1-(4-methylbenzenesulfonyl)piperidin-4-YL]ethyl}carbamoyl)amino]acetate
CID 50822641
methyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylcarbamoylamino]propanoate
CID 22750988
Methyl 2-[2-(4-fluorophenyl)ethenylsulfonylcarbamoylamino]propanoate
CID 54264767
Ethyl 2-[[2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetyl]amino]acetate
CID 288125
Benzylsulfonylamino-acetic acid methyl ester
CID 871118
Ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 23278166
1-(2-Methoxyethyl)-3-(4-methylphenyl)sulfonylurea
CID 285185
Diethyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]propanedioate
CID 295849
Methyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]acetate
CID 2331295

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-1-phenylprop-1-en-2-yl]sulfonylcarbamoylamino]acetate?
The IUPAC name of methyl 2-[[(E)-1-phenylprop-1-en-2-yl]sulfonylcarbamoylamino]acetate (CID 22750847) is methyl 2-[[(E)-1-phenylprop-1-en-2-yl]sulfonylcarbamoylamino]acetate.
What is the SMILES notation for methyl 2-[[(E)-1-phenylprop-1-en-2-yl]sulfonylcarbamoylamino]acetate?
The canonical SMILES for methyl 2-[[(E)-1-phenylprop-1-en-2-yl]sulfonylcarbamoylamino]acetate is COC(=O)CNC(=O)NS(=O)(=O)/C(C)=C/c1ccccc1.
What is the InChIKey of methyl 2-[[(E)-1-phenylprop-1-en-2-yl]sulfonylcarbamoylamino]acetate?
The InChIKey is CVLJIFBZUXDQFK-CSKARUKUSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-10(8-11-6-4-3-5-7-11)21(18,19)15-13(17)14-9-12(16)20-2/h3-8H,9H2,1-2H3,(H2,14,15,17)/b10-8+.
What are the key properties of methyl 2-[[(E)-1-phenylprop-1-en-2-yl]sulfonylcarbamoylamino]acetate?
methyl 2-[[(E)-1-phenylprop-1-en-2-yl]sulfonylcarbamoylamino]acetate has a molecular weight of 312.35 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-1-phenylprop-1-en-2-yl]sulfonylcarbamoylamino]acetate is sourced from PubChem (CID 22750847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).