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

Systemtic Name: [2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl] 4-methyl-3-nitro-benzoate Openeye Name: [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-oxo-ethyl] 4-methyl-3-nitro-benzoate CAS Name: 4-methyl-3-nitrobenzoic acid [2-[3-(1-azepanylsulfonyl)-4-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate Traditional Name: 4-methyl-3-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)C(=O)OCC(=O)NC2=CC(=C(C=C2)C)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC(=C(C=C2)C)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

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