[2-(2-chlorophenyl)-2-oxoethyl] (2R)-4-methylsulfonyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate

C21H17ClN2O9S — CID 126187422

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] (2R)-4-methylsulfonyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
SMILESCS(=O)(=O)CC[C@H](C(=O)OCC(=O)c1ccccc1Cl)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C21H17ClN2O9S/c1-34(31,32)10-9-16(21(28)33-11-17(25)12-5-2-3-7-14(12)22)23-19(26)13-6-4-8-15(24(29)30)18(13)20(23)27/h2-8,16H,9-11H2,1H3/t16-/m1/s1
InChIKeyXYLLNTCSRPOBDD-MRXNPFEDSA-N
MW508.89 g/mol
LogP2.07
Rot. Bonds9

About [2-(2-chlorophenyl)-2-oxoethyl] (2R)-4-methylsulfonyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate

[2-(2-chlorophenyl)-2-oxoethyl] (2R)-4-methylsulfonyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 126187422) has the molecular formula C21H17ClN2O9S and a molecular weight of 508.89 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] (2R)-4-methylsulfonyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] (2R)-4-methylsulfonyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
PubChem CID126187422
Molecular FormulaC21H17ClN2O9S
Molecular Weight508.89 g/mol
Exact Mass508.03
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] (2R)-4-methylsulfonyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
SMILESCS(=O)(=O)CC[C@H](C(=O)OCC(=O)c1ccccc1Cl)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C21H17ClN2O9S/c1-34(31,32)10-9-16(21(28)33-11-17(25)12-5-2-3-7-14(12)22)23-19(26)13-6-4-8-15(24(29)30)18(13)20(23)27/h2-8,16H,9-11H2,1H3/t16-/m1/s1
InChIKeyXYLLNTCSRPOBDD-MRXNPFEDSA-N
XLogP2.07
TPSA158.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.89
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1295643
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2901035
[2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 126184662
phenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
CID 2883052
[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
(4-nitrophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 19590647
[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate
CID 19646099
[2-oxo-2-(prop-2-ynylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 8625655
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 2059635
[4-[2-[(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoyl]oxyacetyl]phenyl] benzoate
CID 126182925
lithium 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 24940974
(2R)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 763401

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] (2R)-4-methylsulfonyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] (2R)-4-methylsulfonyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate (CID 126187422) is [2-(2-chlorophenyl)-2-oxoethyl] (2R)-4-methylsulfonyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] (2R)-4-methylsulfonyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] (2R)-4-methylsulfonyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate is CS(=O)(=O)CC[C@H](C(=O)OCC(=O)c1ccccc1Cl)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] (2R)-4-methylsulfonyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is XYLLNTCSRPOBDD-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H17ClN2O9S/c1-34(31,32)10-9-16(21(28)33-11-17(25)12-5-2-3-7-14(12)22)23-19(26)13-6-4-8-15(24(29)30)18(13)20(23)27/h2-8,16H,9-11H2,1H3/t16-/m1/s1.
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] (2R)-4-methylsulfonyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate?
[2-(2-chlorophenyl)-2-oxoethyl] (2R)-4-methylsulfonyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 508.89 g/mol, XLogP of 2.07, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-2-oxoethyl] (2R)-4-methylsulfonyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 126187422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).