2-{1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-(thiomorpholine-4-sulfonyl)-2,3-dihydro-1H-indol-3-ylidene}propanedinitrile

• ChemBase ID: 167044
• Molecular Formular: C22H16Cl2N4O3S2
• Molecular Mass: 519.42344
• Monoisotopic Mass: 518.00408775
• SMILES: c1(ccc2c(c1)C(=C(C#N)C#N)C(=O)N2Cc1cc(c(cc1)Cl)Cl)S(=O)(=O)N1CCSCC1
• Canonical SMILES: N#CC(=C1c2cc(ccc2N(C1=O)Cc1ccc(c(c1)Cl)Cl)S(=O)(=O)N1CCSCC1)C#N
• InChI: InChI=1S/C22H16Cl2N4O3S2/c23-18-3-1-14(9-19(18)24)13-28-20-4-2-16(33(30,31)27-5-7-32-8-6-27)10-17(20)21(22(28)29)15(11-25)12-26/h1-4,9-10H,5-8,13H2
• InChIKey: GZBVFIQIGWWVQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-(thiomorpholine-4-sulfonyl)-2,3-dihydro-1H-indol-3-ylidene}propanedinitrile
• IUPAC Traditional name: 2-{1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-(thiomorpholine-4-sulfonyl)indol-3-ylidene}propanedinitrile
• Synonyms: 2-[1-[(3,4-Dichlorophenyl)methyl]-1,2-dihydro-2-oxo-5-(4-thiomorpholinylsulfonyl)-3H-indol-3-ylidene]propanedinitrile; 2-[1-(3,4-Dichlorobenzyl)-2-oxo-5-(thiomorpholinosulfonyl)indolin-3-ylidene]malononitrile

Database IDs

• CAS Number: 1144853-65-5
• PubChem SID: 162261177
• PubChem CID: 42618286

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3358738
• LogD (pH = 7.4): 3.3358738
• Log P: 3.3358738
• Molar Refractivity: 129.9608 cm^3
• Polarizability: 49.794712 Å^3
• Polar Surface Area: 105.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D432515

Isatin sulfonamide analog as Caspase-3 inhibitors.

REFERENCES

• Thompson, C., et al.: Science, 267, 1456 (1995)
• Chu, W., et al.: J. Med. Chem., 48, 7637 (1995)
• Jana, S., et al.: Curr. Med. Chem., 14, 2369 (1995)
• Schoenberger, J., et al.: Curr. Med. Chem., 15, 187 (1995)