(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-benzamido-4-methylsulfanyl-butanoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-benzamido-4-methylsulfanyl-butanoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-benzamido-4-methylsulfanyl-butanoate CAS Name: 2-benzamido-4-(methylthio)butanoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-benzamido-4-methylsulfanylbutanoate Traditional Name: 2-benzamido-4-(methylthio)butyric acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C21H22N2O7S MolecularWeight: 446.47358

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)OCC1=C2C(=CC(=C1)[N+](=O)[O-])COCO2)NC(=O)C3=CC=CC=C3

Isomeric SMILES

CSCCC(C(=O)OCC1=C2C(=CC(=C1)[N+](=O)[O-])COCO2)NC(=O)C3=CC=CC=C3

InChI

InChI=1S/C21H22N2O7S/c1-31-8-7-18(22-20(24)14-5-3-2-4-6-14)21(25)29-12-16-10-17(23(26)27)9-15-11-28-13-30-19(15)16/h2-6,9-10,18H,7-8,11-13H2,1H3,(H,22,24)