3-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H26N2O5S — CID 167543714

IUPAC3-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)(C)c1ccc(S(=O)(=O)Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1
InChIInChI=1S/C24H26N2O5S/c1-24(2,3)17-6-8-18(9-7-17)32(30,31)14-15-4-5-16-13-26(23(29)19(16)12-15)20-10-11-21(27)25-22(20)28/h4-9,12,20H,10-11,13-14H2,1-3H3,(H,25,27,28)
InChIKeyBKQKVHKEVUCSJJ-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.72
Rot. Bonds4

About 3-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167543714) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is 3-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167543714
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Name3-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)(C)c1ccc(S(=O)(=O)Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1
InChIInChI=1S/C24H26N2O5S/c1-24(2,3)17-6-8-18(9-7-17)32(30,31)14-15-4-5-16-13-26(23(29)19(16)12-15)20-10-11-21(27)25-22(20)28/h4-9,12,20H,10-11,13-14H2,1-3H3,(H,25,27,28)
InChIKeyBKQKVHKEVUCSJJ-UHFFFAOYSA-N
XLogP2.72
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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

Launch Full Analysis

Related Compounds

3-[5-[(2-fluoro-5-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167604449
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
(3R)-3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 174302674
3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163614917
2-(2,6-dioxopiperidin-3-yl)-N-(4-ethylsulfonylbenzoyl)-3-oxo-1H-isoindole-5-carboxamide
CID 67023258
2-(6-methylidene-2-oxopiperidin-3-yl)-6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-3H-isoindol-1-one
CID 167644766
3-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167612932
7-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]heptyl 4-methylbenzenesulfonate
CID 169092376
3-[5-[[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737171
3-[5-[[(1-amino-2,3-dimethylbutan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732884
ethane;3-(5-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155599247
3-[5-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729954

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167543714) is 3-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)(C)c1ccc(S(=O)(=O)Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1.
What is the InChIKey of 3-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BKQKVHKEVUCSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-24(2,3)17-6-8-18(9-7-17)32(30,31)14-15-4-5-16-13-26(23(29)19(16)12-15)20-10-11-21(27)25-22(20)28/h4-9,12,20H,10-11,13-14H2,1-3H3,(H,25,27,28).
What are the key properties of 3-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 454.55 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167543714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).