methyl 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitro-benzoate

Systemtic Name: methyl 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitro-benzoate Openeye Name: methyl 3-nitro-4-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]benzoate CAS Name: 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzoic acid methyl ester IUPAC Name: methyl 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzoate Traditional Name: 3-nitro-4-(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)C(=O)OC)[N+](=O)[O-]

Isomeric SMILES

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

InChI

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