4-tert-butyl-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzenesulfonamide

C23H25N3O5S — CID 167808346

IUPAC4-tert-butyl-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C23H25N3O5S/c1-23(2,3)14-7-9-15(10-8-14)32(30,31)25-18-6-4-5-16-17(18)13-26(22(16)29)19-11-12-20(27)24-21(19)28/h4-10,19,25H,11-13H2,1-3H3,(H,24,27,28)
InChIKeyLGYXAPXPCUPEOA-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.55
Rot. Bonds4

About 4-tert-butyl-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzenesulfonamide

4-tert-butyl-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzenesulfonamide (PubChem CID 167808346) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzenesulfonamide
PubChem CID167808346
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name4-tert-butyl-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C23H25N3O5S/c1-23(2,3)14-7-9-15(10-8-14)32(30,31)25-18-6-4-5-16-17(18)13-26(22(16)29)19-11-12-20(27)24-21(19)28/h4-10,19,25H,11-13H2,1-3H3,(H,24,27,28)
InChIKeyLGYXAPXPCUPEOA-UHFFFAOYSA-N
XLogP2.55
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 167985763
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-ethyl-1,3-benzoxazole-5-sulfonamide
CID 167828554
4-tert-butyl-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]benzenesulfonamide
CID 155316225
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-methyl-1-benzothiophene-2-sulfonamide
CID 166425625
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylacetamide
CID 171491512
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309
(E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-2-enamide
CID 167989554
3-[7-(aminomethylsulfonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 69327564
(2S)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 90005762
3-[3-oxo-7-(2-piperazin-1-ylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292529
3-[7-[[2-fluoro-3-(methylamino)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314565

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzenesulfonamide (CID 167808346) is 4-tert-butyl-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzenesulfonamide?
The InChIKey is LGYXAPXPCUPEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-23(2,3)14-7-9-15(10-8-14)32(30,31)25-18-6-4-5-16-17(18)13-26(22(16)29)19-11-12-20(27)24-21(19)28/h4-10,19,25H,11-13H2,1-3H3,(H,24,27,28).
What are the key properties of 4-tert-butyl-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzenesulfonamide?
4-tert-butyl-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzenesulfonamide has a molecular weight of 455.54 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzenesulfonamide is sourced from PubChem (CID 167808346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).