Free Chemical Databases
-
[Synonyms]
NSC618433
[Structure]
[ Properties Computed from Structure]
Molecular Weight 417.51848 [g/mol] Molecular Formula C22H27NO5S XLogP 3.3 H-Bond Donor 1 H-Bond Acceptor 5 Rotatable Bond Count 7 Tautomer Count 10 Exact Mass 417.160994 MonoIsotopic Mass 417.160994 Topological Polar Surface Area 97.4 Heavy Atom Count 29 Formal Charge 0 Complexity 748 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: N-(2-adamantyl)-5-(4-methylphenyl)sulfonyl-2,4-dioxopentanamide
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)CC(=O)CC(=O)C(=O)NC2C3CC4CC(C3)CC2C4
InChI: InChI=1/C22H27NO5S/c1-13-2-4-19(5-3-13)29(27,
28)12-18(24)11-20(25)22(26)23-21-16-7-14-6-15(9-16)10-17(21)8-14/h2-5,
14-17,21H,6-12H2,1H3,(H,23,26)/f/h23H
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