tert-butyl 4-[3-[ethyl(methylsulfonyl)amino]-4-nitro-phenyl]-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-[3-[ethyl(methylsulfonyl)amino]-4-nitro-phenyl]-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-[3-[ethyl(methylsulfonyl)amino]-4-nitro-phenyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[3-[ethyl(methylsulfonyl)amino]-4-nitrophenyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[3-[ethyl(methylsulfonyl)amino]-4-nitrophenyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[3-[ethyl(mesyl)amino]-4-nitro-phenyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C19H30N4O6S MolecularWeight: 442.5297

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Descriptors Computed from Structure

Canonical SMILES:

CCN(C1=C(C=CC(=C1)N2CCCN(CC2)C(=O)OC(C)(C)C)[N+](=O)[O-])S(=O)(=O)C

Isomeric SMILES

CCN(C1=C(C=CC(=C1)N2CCCN(CC2)C(=O)OC(C)(C)C)[N+](=O)[O-])S(=O)(=O)C

InChI

InChI=1S/C19H30N4O6S/c1-6-22(30(5,27)28)17-14-15(8-9-16(17)23(25)26)20-10-7-11-21(13-12-20)18(24)29-19(2,3)4/h8-9,14H,6-7,10-13H2,1-5H3