cyanomethyl (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate

C13H14N2O4S — CID 8849192

IUPACcyanomethyl (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC#N
InChIInChI=1S/C13H14N2O4S/c1-11(13(16)19-9-8-14)15-20(17,18)10-7-12-5-3-2-4-6-12/h2-7,10-11,15H,9H2,1H3/b10-7+/t11-/m0/s1
InChIKeyNUCKHYYYVHRUDA-HUYFXPKMSA-N
MW294.33 g/mol
LogP1.03
Rot. Bonds6

About cyanomethyl (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate

cyanomethyl (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate (PubChem CID 8849192) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is cyanomethyl (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namecyanomethyl (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
PubChem CID8849192
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Namecyanomethyl (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC#N
InChIInChI=1S/C13H14N2O4S/c1-11(13(16)19-9-8-14)15-20(17,18)10-7-12-5-3-2-4-6-12/h2-7,10-11,15H,9H2,1H3/b10-7+/t11-/m0/s1
InChIKeyNUCKHYYYVHRUDA-HUYFXPKMSA-N
XLogP1.03
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849270
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849225
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849280
methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate
CID 42912941
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849293
(E)-2-phenyl-N-propan-2-ylethenesulfonamide
CID 23548846
N-[(2S)-1-hydroxypropan-2-yl]-2-phenylethenesulfonamide
CID 71873114
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849285
(E)-N-(3-methylbutan-2-yl)-2-phenylethenesulfonamide
CID 51169033
methyl 2-(2-phenylethenylsulfonylcarbamoylamino)propanoate
CID 54315961
[2-(carbamoylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
CID 3530916
(E)-N-(1-hydroxybutan-2-yl)-2-phenylethenesulfonamide
CID 43501665

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate?
The IUPAC name of cyanomethyl (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate (CID 8849192) is cyanomethyl (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate.
What is the SMILES notation for cyanomethyl (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate?
The canonical SMILES for cyanomethyl (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate is C[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC#N.
What is the InChIKey of cyanomethyl (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate?
The InChIKey is NUCKHYYYVHRUDA-HUYFXPKMSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-11(13(16)19-9-8-14)15-20(17,18)10-7-12-5-3-2-4-6-12/h2-7,10-11,15H,9H2,1H3/b10-7+/t11-/m0/s1.
What are the key properties of cyanomethyl (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate?
cyanomethyl (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate has a molecular weight of 294.33 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate is sourced from PubChem (CID 8849192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).