[2-(4-chlorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate

C21H22ClNO5S — CID 18283563

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate
SMILESCC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO5S/c1-15(2)20(23-29(26,27)13-12-16-6-4-3-5-7-16)21(25)28-14-19(24)17-8-10-18(22)11-9-17/h3-13,15,20,23H,14H2,1-2H3/b13-12+/t20-/m0/s1
InChIKeyOLOPKNQJBWETSK-SJFMBGHLSA-N
MW435.93 g/mol
LogP3.68
Rot. Bonds9

About [2-(4-chlorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate

[2-(4-chlorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate (PubChem CID 18283563) has the molecular formula C21H22ClNO5S and a molecular weight of 435.93 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate
PubChem CID18283563
Molecular FormulaC21H22ClNO5S
Molecular Weight435.93 g/mol
Exact Mass435.09
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate
SMILESCC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO5S/c1-15(2)20(23-29(26,27)13-12-16-6-4-3-5-7-16)21(25)28-14-19(24)17-8-10-18(22)11-9-17/h3-13,15,20,23H,14H2,1-2H3/b13-12+/t20-/m0/s1
InChIKeyOLOPKNQJBWETSK-SJFMBGHLSA-N
XLogP3.68
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-chlorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate with MolForge

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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
CID 3292056
[2-(carbamoylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
CID 3530916
[2-(1H-indol-3-yl)-2-oxoethyl] (2R)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate
CID 2570389
[2-(benzhydrylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
CID 3873515
methyl 4-[[(2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]oxymethyl]benzoate
CID 18204954
(2,3-difluorophenyl)methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate
CID 42921231
methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate
CID 42912941
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849285
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2415202
[2-(dimethylamino)-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849270
[2-(4-ethylphenyl)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 7826850
[2-oxo-2-(4-phenylphenyl)ethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209368

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate (CID 18283563) is [2-(4-chlorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate is CC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate?
The InChIKey is OLOPKNQJBWETSK-SJFMBGHLSA-N. The full InChI is InChI=1S/C21H22ClNO5S/c1-15(2)20(23-29(26,27)13-12-16-6-4-3-5-7-16)21(25)28-14-19(24)17-8-10-18(22)11-9-17/h3-13,15,20,23H,14H2,1-2H3/b13-12+/t20-/m0/s1.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate?
[2-(4-chlorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate has a molecular weight of 435.93 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoate is sourced from PubChem (CID 18283563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).