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

• ChemBase ID: 161967
• Molecular Formular: C19H18N2O4S2
• Molecular Mass: 402.48722
• Monoisotopic Mass: 402.07079907
• SMILES: c1(ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1)S(=O)(=O)N1CCSCC1
• Canonical SMILES: O=C1N(Cc2ccccc2)c2c(C1=O)cc(cc2)S(=O)(=O)N1CCSCC1
• InChI: InChI=1S/C19H18N2O4S2/c22-18-16-12-15(27(24,25)20-8-10-26-11-9-20)6-7-17(16)21(19(18)23)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
• InChIKey: VIDUBXGYLLMUAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-(thiomorpholine-4-sulfonyl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-benzyl-5-(thiomorpholine-4-sulfonyl)indole-2,3-dione
• Synonyms: 1-Benzyl-5-thiomorpholinosulfonyl-1H-indole-2,3-dione; 1-(Phenylmethyl)-5-(4-thiomorpholinylsulfonyl)-1H-indole-2,3-dione; 1-Benzyl-5-thiomorpholinosulfonyl Isatin

Database IDs

• CAS Number: 1144853-50-8
• PubChem SID: 162256102
• PubChem CID: 42618277

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9546244
• LogD (pH = 7.4): 1.9546244
• Log P: 1.9546244
• Molar Refractivity: 105.5149 cm^3
• Polarizability: 40.961212 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - B315090

Intermediate in the preparation of Isatin sulfonamide analogs.

REFERENCES

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