methyl 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-5-nitro-benzoate

Systemtic Name: methyl 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-5-nitro-benzoate Openeye Name: methyl 5-nitro-2-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]benzoate CAS Name: 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-5-nitrobenzoate Traditional Name: 5-nitro-2-(4-tosyl-1,4-diazepan-1-yl)benzoic acid methyl ester Formula: C20H23N3O6S MolecularWeight: 433.47812

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C3=C(C=C(C=C3)[N+](=O)[O-])C(=O)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C3=C(C=C(C=C3)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C20H23N3O6S/c1-15-4-7-17(8-5-15)30(27,28)22-11-3-10-21(12-13-22)19-9-6-16(23(25)26)14-18(19)20(24)29-2/h4-9,14H,3,10-13H2,1-2H3