[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate

C20H21ClN2O7S — CID 25162362

IUPAC[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCN2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C20H21ClN2O7S/c1-31(28,29)12-6-7-15(21)16(10-12)22-17(24)11-30-18(25)8-9-23-19(26)13-4-2-3-5-14(13)20(23)27/h2-3,6-7,10,13-14H,4-5,8-9,11H2,1H3,(H,22,24)
InChIKeyXINWTQSDLQJQMT-UHFFFAOYSA-N
MW468.92 g/mol
LogP1.57
Rot. Bonds7

About [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate

[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate (PubChem CID 25162362) has the molecular formula C20H21ClN2O7S and a molecular weight of 468.92 g/mol. Its IUPAC name is [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
PubChem CID25162362
Molecular FormulaC20H21ClN2O7S
Molecular Weight468.92 g/mol
Exact Mass468.08
IUPAC Name[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCN2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C20H21ClN2O7S/c1-31(28,29)12-6-7-15(21)16(10-12)22-17(24)11-30-18(25)8-9-23-19(26)13-4-2-3-5-14(13)20(23)27/h2-3,6-7,10,13-14H,4-5,8-9,11H2,1H3,(H,22,24)
InChIKeyXINWTQSDLQJQMT-UHFFFAOYSA-N
XLogP1.57
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate (CID 25162362) is [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The canonical SMILES for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate is CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCN2C(=O)C3CC=CCC3C2=O)c1.
What is the InChIKey of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The InChIKey is XINWTQSDLQJQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O7S/c1-31(28,29)12-6-7-15(21)16(10-12)22-17(24)11-30-18(25)8-9-23-19(26)13-4-2-3-5-14(13)20(23)27/h2-3,6-7,10,13-14H,4-5,8-9,11H2,1H3,(H,22,24).
What are the key properties of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate has a molecular weight of 468.92 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 25162362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).