[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate

C20H19NO7S — CID 8849285

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19NO7S/c1-14(21-29(24,25)10-9-15-5-3-2-4-6-15)20(23)26-12-17(22)16-7-8-18-19(11-16)28-13-27-18/h2-11,14,21H,12-13H2,1H3/b10-9+/t14-/m0/s1
InChIKeyPMSWRGNSWUCIRI-HBWSCVEGSA-N
MW417.44 g/mol
LogP2.12
Rot. Bonds8

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate (PubChem CID 8849285) has the molecular formula C20H19NO7S and a molecular weight of 417.44 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
PubChem CID8849285
Molecular FormulaC20H19NO7S
Molecular Weight417.44 g/mol
Exact Mass417.09
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19NO7S/c1-14(21-29(24,25)10-9-15-5-3-2-4-6-15)20(23)26-12-17(22)16-7-8-18-19(11-16)28-13-27-18/h2-11,14,21H,12-13H2,1H3/b10-9+/t14-/m0/s1
InChIKeyPMSWRGNSWUCIRI-HBWSCVEGSA-N
XLogP2.12
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate with MolForge

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Related Compounds

N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-2-phenylethenesulfonamide
CID 4790236
[2-(dimethylamino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849270
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849293
1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone
CID 62030981
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-methylbutanoate
CID 55510766
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 8753923
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(2-phenylethenylsulfonylamino)benzoate
CID 4840837
(E)-N-[4-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]phenyl]-2-phenylethenesulfonamide
CID 6215450
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849280
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
CID 3292056
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
(Z)-N-(1,3-benzodioxol-5-yl)-2-phenylethenesulfonamide
CID 24867440

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate (CID 8849285) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate is C[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate?
The InChIKey is PMSWRGNSWUCIRI-HBWSCVEGSA-N. The full InChI is InChI=1S/C20H19NO7S/c1-14(21-29(24,25)10-9-15-5-3-2-4-6-15)20(23)26-12-17(22)16-7-8-18-19(11-16)28-13-27-18/h2-11,14,21H,12-13H2,1H3/b10-9+/t14-/m0/s1.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate has a molecular weight of 417.44 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate is sourced from PubChem (CID 8849285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).