[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate

C20H19N3O5S — CID 8849225

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H19N3O5S/c1-15(23-29(26,27)11-10-16-6-3-2-4-7-16)20(25)28-14-19(24)22-18-9-5-8-17(12-18)13-21/h2-12,15,23H,14H2,1H3,(H,22,24)/b11-10+/t15-/m0/s1
InChIKeyFQXROVJGGUBFSF-NKSUMMKUSA-N
MW413.46 g/mol
LogP2.02
Rot. Bonds8

About [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate

[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate (PubChem CID 8849225) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
PubChem CID8849225
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H19N3O5S/c1-15(23-29(26,27)11-10-16-6-3-2-4-7-16)20(25)28-14-19(24)22-18-9-5-8-17(12-18)13-21/h2-12,15,23H,14H2,1H3,(H,22,24)/b11-10+/t15-/m0/s1
InChIKeyFQXROVJGGUBFSF-NKSUMMKUSA-N
XLogP2.02
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate with MolForge

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Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584
cyanomethyl (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849192
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606426
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806663
[2-(dimethylamino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849270
[2-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772994
[2-(3-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227987
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849280
[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597744
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 55927172
[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664840
[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953297

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate (CID 8849225) is [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate is C[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate?
The InChIKey is FQXROVJGGUBFSF-NKSUMMKUSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-15(23-29(26,27)11-10-16-6-3-2-4-7-16)20(25)28-14-19(24)22-18-9-5-8-17(12-18)13-21/h2-12,15,23H,14H2,1H3,(H,22,24)/b11-10+/t15-/m0/s1.
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate?
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate has a molecular weight of 413.46 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate is sourced from PubChem (CID 8849225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).