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

C20H16Cl2N2O8S — CID 19590647

IUPAC(4-nitrophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
SMILESCS(=O)(=O)CCC(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C20H16Cl2N2O8S/c1-33(30,31)7-6-17(20(27)32-10-11-2-4-12(5-3-11)24(28)29)23-18(25)13-8-15(21)16(22)9-14(13)19(23)26/h2-5,8-9,17H,6-7,10H2,1H3
InChIKeyYMOBIPRNTDFBJF-UHFFFAOYSA-N
MW515.33 g/mol
LogP3.04
Rot. Bonds8

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

(4-nitrophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate (PubChem CID 19590647) has the molecular formula C20H16Cl2N2O8S and a molecular weight of 515.33 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
PubChem CID19590647
Molecular FormulaC20H16Cl2N2O8S
Molecular Weight515.33 g/mol
Exact Mass514.00
IUPAC Name(4-nitrophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
SMILESCS(=O)(=O)CCC(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C20H16Cl2N2O8S/c1-33(30,31)7-6-17(20(27)32-10-11-2-4-12(5-3-11)24(28)29)23-18(25)13-8-15(21)16(22)9-14(13)19(23)26/h2-5,8-9,17H,6-7,10H2,1H3
InChIKeyYMOBIPRNTDFBJF-UHFFFAOYSA-N
XLogP3.04
TPSA140.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-chlorophenyl)methyl 2-[(2R)-1-[(4-chlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126184651
[2-(3-nitrophenyl)-2-oxoethyl] 2-[(2R)-4-methylsulfonyl-1-[2-(3-nitrophenyl)-2-oxoethoxy]-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126186846
(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
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 126189145
[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 126183443
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(4-nitrophenyl)-3-phenylpropanamide
CID 2902505
(4-nitrophenyl)methyl 4-chloro-3-methylsulfonylbenzoate
CID 41423522
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
The IUPAC name of (4-nitrophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate (CID 19590647) is (4-nitrophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
The canonical SMILES for (4-nitrophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate is CS(=O)(=O)CCC(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of (4-nitrophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
The InChIKey is YMOBIPRNTDFBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O8S/c1-33(30,31)7-6-17(20(27)32-10-11-2-4-12(5-3-11)24(28)29)23-18(25)13-8-15(21)16(22)9-14(13)19(23)26/h2-5,8-9,17H,6-7,10H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
(4-nitrophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate has a molecular weight of 515.33 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate is sourced from PubChem (CID 19590647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).