[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate

C20H24N2O5S — CID 7397894

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
SMILESCc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)c2cc(C)n(C)c2C)cc1
InChIInChI=1S/C20H24N2O5S/c1-14-5-7-17(8-6-14)9-10-28(25,26)21-12-20(24)27-13-19(23)18-11-15(2)22(4)16(18)3/h5-11,21H,12-13H2,1-4H3/b10-9+
InChIKeyUPHWDFTZFDCZCS-MDZDMXLPSA-N
MW404.49 g/mol
LogP2.27
Rot. Bonds8

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate (PubChem CID 7397894) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
PubChem CID7397894
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
SMILESCc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)c2cc(C)n(C)c2C)cc1
InChIInChI=1S/C20H24N2O5S/c1-14-5-7-17(8-6-14)9-10-28(25,26)21-12-20(24)27-13-19(23)18-11-15(2)22(4)16(18)3/h5-11,21H,12-13H2,1-4H3/b10-9+
InChIKeyUPHWDFTZFDCZCS-MDZDMXLPSA-N
XLogP2.27
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate with MolForge

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Related Compounds

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 7826803
phenacyl 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
CID 71954263
2-chloroprop-2-enyl 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 27278992
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849293
(2-morpholin-4-yl-2-oxoethyl) 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 7397934
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 18273477
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 6218252
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168599
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 7397883
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 18276091
[2-(2-acetylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 18281560
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
CID 71954285

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate (CID 7397894) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate is Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)c2cc(C)n(C)c2C)cc1.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The InChIKey is UPHWDFTZFDCZCS-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-14-5-7-17(8-6-14)9-10-28(25,26)21-12-20(24)27-13-19(23)18-11-15(2)22(4)16(18)3/h5-11,21H,12-13H2,1-4H3/b10-9+.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate has a molecular weight of 404.49 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate is sourced from PubChem (CID 7397894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).