[2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl] 2-chloranyl-5-nitro-benzoate

Systemtic Name: [2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl] 2-chloranyl-5-nitro-benzoate Openeye Name: [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-oxo-ethyl] 2-chloro-5-nitro-benzoate CAS Name: 2-chloro-5-nitrobenzoic acid [2-[3-(1-azepanylsulfonyl)-4-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate Traditional Name: 2-chloro-5-nitro-benzoic acid [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-keto-ethyl] ester Formula: C22H24ClN3O7S MolecularWeight: 509.95986

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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)[N+](=O)[O-])Cl)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

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

InChI

InChI=1S/C22H24ClN3O7S/c1-15-6-7-16(12-20(15)34(31,32)25-10-4-2-3-5-11-25)24-21(27)14-33-22(28)18-13-17(26(29)30)8-9-19(18)23/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,24,27)