tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-3-oxo-1H-isoindole-2-carboxylate

C23H22N2O7S — CID 118351484

IUPACtert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-3-oxo-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(S(=O)(=O)CCN3C(=O)c4ccccc4C3=O)ccc2C1=O
InChIInChI=1S/C23H22N2O7S/c1-23(2,3)32-22(29)25-13-14-12-15(8-9-16(14)19(25)26)33(30,31)11-10-24-20(27)17-6-4-5-7-18(17)21(24)28/h4-9,12H,10-11,13H2,1-3H3
InChIKeyURDWRXMUJIEYGW-UHFFFAOYSA-N
MW470.50 g/mol
LogP2.65
Rot. Bonds4

About tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-3-oxo-1H-isoindole-2-carboxylate

tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-3-oxo-1H-isoindole-2-carboxylate (PubChem CID 118351484) has the molecular formula C23H22N2O7S and a molecular weight of 470.50 g/mol. Its IUPAC name is tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-3-oxo-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-3-oxo-1H-isoindole-2-carboxylate
PubChem CID118351484
Molecular FormulaC23H22N2O7S
Molecular Weight470.50 g/mol
Exact Mass470.11
IUPAC Nametert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-3-oxo-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(S(=O)(=O)CCN3C(=O)c4ccccc4C3=O)ccc2C1=O
InChIInChI=1S/C23H22N2O7S/c1-23(2,3)32-22(29)25-13-14-12-15(8-9-16(14)19(25)26)33(30,31)11-10-24-20(27)17-6-4-5-7-18(17)21(24)28/h4-9,12H,10-11,13H2,1-3H3
InChIKeyURDWRXMUJIEYGW-UHFFFAOYSA-N
XLogP2.65
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-3-oxo-1H-isoindole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-3-oxo-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-3-oxo-1H-isoindole-2-carboxylate (CID 118351484) is tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-3-oxo-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-3-oxo-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-3-oxo-1H-isoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(S(=O)(=O)CCN3C(=O)c4ccccc4C3=O)ccc2C1=O.
What is the InChIKey of tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-3-oxo-1H-isoindole-2-carboxylate?
The InChIKey is URDWRXMUJIEYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O7S/c1-23(2,3)32-22(29)25-13-14-12-15(8-9-16(14)19(25)26)33(30,31)11-10-24-20(27)17-6-4-5-7-18(17)21(24)28/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-3-oxo-1H-isoindole-2-carboxylate?
tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-3-oxo-1H-isoindole-2-carboxylate has a molecular weight of 470.50 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-3-oxo-1H-isoindole-2-carboxylate is sourced from PubChem (CID 118351484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).