(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[2-(1-adamantylamino)-2-oxidanylidene-ethyl]sulfanylbenzoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[2-(1-adamantylamino)-2-oxidanylidene-ethyl]sulfanylbenzoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[2-(1-adamantylamino)-2-oxo-ethyl]sulfanylbenzoate CAS Name: 2-[[2-(1-adamantylamino)-2-oxoethyl]thio]benzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate Traditional Name: 2-[[2-(1-adamantylamino)-2-keto-ethyl]thio]benzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C28H30N2O7S MolecularWeight: 538.612

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)NC(=O)CSC4=CC=CC=C4C(=O)OCC5=C6C(=CC(=C5)[N+](=O)[O-])COCO6

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)CSC4=CC=CC=C4C(=O)OCC5=C6C(=CC(=C5)[N+](=O)[O-])COCO6

InChI

InChI=1S/C28H30N2O7S/c31-25(29-28-10-17-5-18(11-28)7-19(6-17)12-28)15-38-24-4-2-1-3-23(24)27(32)36-14-21-9-22(30(33)34)8-20-13-35-16-37-26(20)21/h1-4,8-9,17-19H,5-7,10-16H2,(H,29,31)