[2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl] 3-methyl-2-nitro-benzoate

Systemtic Name: [2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl] 3-methyl-2-nitro-benzoate Openeye Name: [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-oxo-ethyl] 3-methyl-2-nitro-benzoate CAS Name: 3-methyl-2-nitrobenzoic acid [2-[3-(1-azepanylsulfonyl)-4-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 3-methyl-2-nitrobenzoate Traditional Name: 3-methyl-2-nitro-benzoic acid [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-keto-ethyl] ester Formula: C23H27N3O7S MolecularWeight: 489.54138

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=C(C(=CC=C2)C)[N+](=O)[O-])S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=C(C(=CC=C2)C)[N+](=O)[O-])S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C23H27N3O7S/c1-16-10-11-18(14-20(16)34(31,32)25-12-5-3-4-6-13-25)24-21(27)15-33-23(28)19-9-7-8-17(2)22(19)26(29)30/h7-11,14H,3-6,12-13,15H2,1-2H3,(H,24,27)