[2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate

C21H15Cl4NO7S — CID 126184662

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
SMILESCS(=O)(=O)CC[C@@H](C(=O)OCC(=O)c1ccc(Cl)cc1Cl)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C21H15Cl4NO7S/c1-34(31,32)5-4-17(21(30)33-9-18(27)11-3-2-10(22)6-14(11)23)26-19(28)12-7-15(24)16(25)8-13(12)20(26)29/h2-3,6-8,17H,4-5,9H2,1H3/t17-/m0/s1
InChIKeyHELDEHOYNJGGAR-KRWDZBQOSA-N
MW567.23 g/mol
LogP4.13
Rot. Bonds8

About [2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate

[2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate (PubChem CID 126184662) has the molecular formula C21H15Cl4NO7S and a molecular weight of 567.23 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
PubChem CID126184662
Molecular FormulaC21H15Cl4NO7S
Molecular Weight567.23 g/mol
Exact Mass564.93
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
SMILESCS(=O)(=O)CC[C@@H](C(=O)OCC(=O)c1ccc(Cl)cc1Cl)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C21H15Cl4NO7S/c1-34(31,32)5-4-17(21(30)33-9-18(27)11-3-2-10(22)6-14(11)23)26-19(28)12-7-15(24)16(25)8-13(12)20(26)29/h2-3,6-8,17H,4-5,9H2,1H3/t17-/m0/s1
InChIKeyHELDEHOYNJGGAR-KRWDZBQOSA-N
XLogP4.13
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.23
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 19615457
[4-[2-[(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoyl]oxyacetyl]phenyl] benzoate
CID 126182925
(2,4-dichlorophenyl)methyl 2-[(2S)-1-[(2,4-dichlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126186149
[2-(2-chlorophenyl)-2-oxoethyl] (2R)-4-methylsulfonyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
CID 126187422
[2-(2,4-dichlorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1217650
[2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 6552560
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 126189145
phenacyl 2-[(2S)-4-methylsulfonyl-1-oxo-1-phenacyloxybutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126186559
1-(2,4-dichlorophenyl)-3-methylsulfonylpropan-1-one
CID 114969550
[2-(4-bromophenyl)-2-oxoethyl] 2-[(2S)-1-[2-(4-bromophenyl)-2-oxoethoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126185736
[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 2299013
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2378941

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate (CID 126184662) is [2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate is CS(=O)(=O)CC[C@@H](C(=O)OCC(=O)c1ccc(Cl)cc1Cl)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
The InChIKey is HELDEHOYNJGGAR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H15Cl4NO7S/c1-34(31,32)5-4-17(21(30)33-9-18(27)11-3-2-10(22)6-14(11)23)26-19(28)12-7-15(24)16(25)8-13(12)20(26)29/h2-3,6-8,17H,4-5,9H2,1H3/t17-/m0/s1.
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate has a molecular weight of 567.23 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate is sourced from PubChem (CID 126184662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).