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1144853-65-5 | Propanedinitrile, 2-[1-[(3,4-dichlorophenyl)methyl]-1,2-dihydro-2-oxo-5-(4-thiomorpholinylsulfonyl)-3H-indol-3-ylidene]-
CAS No: 1144853-65-5 Catalog No: AG000EIH MDL No:
Product Description
Catalog Number:
AG000EIH
Chemical Name:
Propanedinitrile, 2-[1-[(3,4-dichlorophenyl)methyl]-1,2-dihydro-2-oxo-5-(4-thiomorpholinylsulfonyl)-3H-indol-3-ylidene]-
CAS Number:
1144853-65-5
Molecular Formula:
C22H16Cl2N4O3S2
Molecular Weight:
519.4234
IUPAC Name:
2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-thiomorpholin-4-ylsulfonylindol-3-ylidene]propanedinitrile
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
InChI Key:
GZBVFIQIGWWVQS-UHFFFAOYSA-N
SMILES:
N#CC(=C1c2cc(ccc2N(C1=O)Cc1ccc(c(c1)Cl)Cl)S(=O)(=O)N1CCSCC1)C#N
Properties
Complexity:
1000
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
518.004g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
519.415g/mol
Monoisotopic Mass:
518.004g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
139A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
Literature
| Title | Journal |
|---|---|
| Synthesis and in vitro evaluation of sulfonamide isatin Michael acceptors as small molecule inhibitors of caspase-6. | Journal of medicinal chemistry 20090423 |
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