[2-[(4-methyl-2-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate

Systemtic Name: [2-[(4-methyl-2-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate Openeye Name: [2-(4-methyl-2-nitro-anilino)-2-oxo-ethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate CAS Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid [2-(4-methyl-2-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate Traditional Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propionic acid [2-keto-2-(4-methyl-2-nitro-anilino)ethyl] ester Formula: C21H23N3O9S MolecularWeight: 493.48702

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)NC(=O)COC(=O)CCNS(=O)(=O)C2=CC3=C(C=C2)OCCCO3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(C=C1)NC(=O)COC(=O)CCNS(=O)(=O)C2=CC3=C(C=C2)OCCCO3)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O9S/c1-14-3-5-16(17(11-14)24(27)28)23-20(25)13-33-21(26)7-8-22-34(29,30)15-4-6-18-19(12-15)32-10-2-9-31-18/h3-6,11-12,22H,2,7-10,13H2,1H3,(H,23,25)