(4-chlorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate

C20H16Cl3NO6S — CID 19615457

IUPAC(4-chlorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
SMILESCS(=O)(=O)CCC(C(=O)OCc1ccc(Cl)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C20H16Cl3NO6S/c1-31(28,29)7-6-17(20(27)30-10-11-2-4-12(21)5-3-11)24-18(25)13-8-15(22)16(23)9-14(13)19(24)26/h2-5,8-9,17H,6-7,10H2,1H3
InChIKeySBBUVVPVYSEORG-UHFFFAOYSA-N
MW504.78 g/mol
LogP3.79
Rot. Bonds7

About (4-chlorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate

(4-chlorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate (PubChem CID 19615457) has the molecular formula C20H16Cl3NO6S and a molecular weight of 504.78 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
PubChem CID19615457
Molecular FormulaC20H16Cl3NO6S
Molecular Weight504.78 g/mol
Exact Mass502.98
IUPAC Name(4-chlorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
SMILESCS(=O)(=O)CCC(C(=O)OCc1ccc(Cl)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C20H16Cl3NO6S/c1-31(28,29)7-6-17(20(27)30-10-11-2-4-12(21)5-3-11)24-18(25)13-8-15(22)16(23)9-14(13)19(24)26/h2-5,8-9,17H,6-7,10H2,1H3
InChIKeySBBUVVPVYSEORG-UHFFFAOYSA-N
XLogP3.79
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.78
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 19590647
(4-chlorophenyl)methyl 2-[(2R)-1-[(4-chlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126184651
[2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 126184662
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 126189145
(2,4-dichlorophenyl)methyl 2-[(2S)-1-[(2,4-dichlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126186149
[4-[2-[(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoyl]oxyacetyl]phenyl] benzoate
CID 126182925
5,6-dichloro-2-[(2R)-4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 2204364
[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 126183443
ethyl (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate
CID 7334179
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 604114
[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 2299013
(4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533799

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
The IUPAC name of (4-chlorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate (CID 19615457) is (4-chlorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate.
What is the SMILES notation for (4-chlorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
The canonical SMILES for (4-chlorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate is CS(=O)(=O)CCC(C(=O)OCc1ccc(Cl)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of (4-chlorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
The InChIKey is SBBUVVPVYSEORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3NO6S/c1-31(28,29)7-6-17(20(27)30-10-11-2-4-12(21)5-3-11)24-18(25)13-8-15(22)16(23)9-14(13)19(24)26/h2-5,8-9,17H,6-7,10H2,1H3.
What are the key properties of (4-chlorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
(4-chlorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate has a molecular weight of 504.78 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate is sourced from PubChem (CID 19615457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).