5-(thiomorpholine-4-sulfonyl)-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 178546
• Molecular Formular: C12H12N2O4S2
• Molecular Mass: 312.36468
• Monoisotopic Mass: 312.02384887
• SMILES: c1(ccc2c(c1)C(=O)C(=O)N2)S(=O)(=O)N1CCSCC1
• Canonical SMILES: O=C1Nc2c(C1=O)cc(cc2)S(=O)(=O)N1CCSCC1
• InChI: InChI=1S/C12H12N2O4S2/c15-11-9-7-8(1-2-10(9)13-12(11)16)20(17,18)14-3-5-19-6-4-14/h1-2,7H,3-6H2,(H,13,15,16)
• InChIKey: UYTDODWBVJYAQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiomorpholine-4-sulfonyl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-(thiomorpholine-4-sulfonyl)-1H-indole-2,3-dione
• Synonyms: 5-Thiomorpholinosulfonyl-1H-indole-2,3-dione; 5-(4-Thiomorpholinylsulfonyl)-1H-indole-2,3-dione; 5-Thiomorpholinosulfonyl Isatin

Database IDs

• CAS Number: 1144853-48-4
• PubChem SID: 164234456
• PubChem CID: 42624532

CALCULATED PROPERTIES

• Acid pKa: 8.629341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.015779
• LogD (pH = 7.4): 0.99247426
• Log P: 1.0160853
• Molar Refractivity: 77.7864 cm^3
• Polarizability: 29.611534 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solild

DETAILS

Toronto Research Chemicals - T344565

Intermediate in the preparation of Isatin sulfonamide analogs.

REFERENCES

• Chu, W., et al.: J. Med. Chem., 52, 2188 (2009)