2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate

C24H25NO6S — CID 46670644

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)OCCN3C(=O)c4ccccc4C3=O)CCCC2)c1
InChIInChI=1S/C24H25NO6S/c1-16-9-10-17(2)20(15-16)32(29,30)24(11-5-6-12-24)23(28)31-14-13-25-21(26)18-7-3-4-8-19(18)22(25)27/h3-4,7-10,15H,5-6,11-14H2,1-2H3
InChIKeyRRGMMTKHQXAQFV-UHFFFAOYSA-N
MW455.53 g/mol
LogP3.23
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate

2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate (PubChem CID 46670644) has the molecular formula C24H25NO6S and a molecular weight of 455.53 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate
PubChem CID46670644
Molecular FormulaC24H25NO6S
Molecular Weight455.53 g/mol
Exact Mass455.14
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)OCCN3C(=O)c4ccccc4C3=O)CCCC2)c1
InChIInChI=1S/C24H25NO6S/c1-16-9-10-17(2)20(15-16)32(29,30)24(11-5-6-12-24)23(28)31-14-13-25-21(26)18-7-3-4-8-19(18)22(25)27/h3-4,7-10,15H,5-6,11-14H2,1-2H3
InChIKeyRRGMMTKHQXAQFV-UHFFFAOYSA-N
XLogP3.23
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate (CID 46670644) is 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate is Cc1ccc(C)c(S(=O)(=O)C2(C(=O)OCCN3C(=O)c4ccccc4C3=O)CCCC2)c1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate?
The InChIKey is RRGMMTKHQXAQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6S/c1-16-9-10-17(2)20(15-16)32(29,30)24(11-5-6-12-24)23(28)31-14-13-25-21(26)18-7-3-4-8-19(18)22(25)27/h3-4,7-10,15H,5-6,11-14H2,1-2H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate?
2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate has a molecular weight of 455.53 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate is sourced from PubChem (CID 46670644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).