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NecroX-2

CAT: 0013-GTR19154289-03Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19154289-03Size:1 g
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Description
NecroX-2 is a small molecule necrosis modulator and potent antioxidant molecule, which can be bound to some types of radicals and especially NAPQI.
CAS Number
1120333-38-1
Purity
>98%
Smiles
S1 (CCN (CC2C=C3C=C (C4C=CC=CC=4) NC3=C (C=2) NC2CCN (CC2) S (C) (=O) =O) CC1) (=O) =O
Molecular Formula
C25H32N4O4S2
Molecular Weight
516.675
Notes
For research use only.

Chemical Information

Necrox-2
CAS Number1120333-38-1
PubChem CID67203965
IUPAC Name5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-(1-methylsulfonylpiperidin-4-yl)-2-phenyl-1H-indol-7-amine
Molecular FormulaC25H32N4O4S2
Molecular Weight516.7
XLogP2.5
Topological Polar Surface Area119
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity904
SMILES
CS(=O)(=O)N1CCC(CC1)NC2=CC(=CC3=C2NC(=C3)C4=CC=CC=C4)CN5CCS(=O)(=O)CC5
InChI
InChI=1S/C25H32N4O4S2/c1-34(30,31)29-9-7-22(8-10-29)26-24-16-19(18-28-11-13-35(32,33)14-12-28)15-21-17-23(27-25(21)24)20-5-3-2-4-6-20/h2-6,15-17,22,26-27H,7-14,18H2,1H3
InChIKey
OXROWZRDUZOTSG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Necrox-2
CAS: 1120333-38-1
CID: 67203965
Formula: C25H32N4O4S2
MW: 516.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight516.7
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass516.18649786
Monoisotopic Mass516.18649786
Topological Polar Surface Area119 Ų
Heavy Atom Count35
Formal Charge0
Complexity904
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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