[2-[(3-nitrophenyl)amino]-2-oxidanylidene-ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanyl-butanoate

Systemtic Name: [2-[(3-nitrophenyl)amino]-2-oxidanylidene-ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanyl-butanoate Openeye Name: [2-(3-nitroanilino)-2-oxo-ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanyl-butanoate CAS Name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-(methylthio)butanoic acid [2-(3-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(3-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanoate Traditional Name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-(methylthio)butyric acid [2-keto-2-(3-nitroanilino)ethyl] ester Formula: C21H23N3O9S2 MolecularWeight: 525.55202

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)OCC(=O)NC1=CC(=CC=C1)[N+](=O)[O-])NS(=O)(=O)C2=CC3=C(C=C2)OCCO3

Isomeric SMILES

CSCCC(C(=O)OCC(=O)NC1=CC(=CC=C1)[N+](=O)[O-])NS(=O)(=O)C2=CC3=C(C=C2)OCCO3

InChI

InChI=1S/C21H23N3O9S2/c1-34-10-7-17(23-35(29,30)16-5-6-18-19(12-16)32-9-8-31-18)21(26)33-13-20(25)22-14-3-2-4-15(11-14)24(27)28/h2-6,11-12,17,23H,7-10,13H2,1H3,(H,22,25)