4-[[4-[1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl]oxy-3-nitro-phenyl]sulfonylamino]benzoic acid

Systemtic Name: 4-[[4-[1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl]oxy-3-nitro-phenyl]sulfonylamino]benzoic acid Openeye Name: 4-[[4-[2-(azepan-1-yl)-1-methyl-2-oxo-ethoxy]-3-nitro-phenyl]sulfonylamino]benzoic acid CAS Name: 4-[[4-[1-(1-azepanyl)-1-oxopropan-2-yl]oxy-3-nitrophenyl]sulfonylamino]benzoic acid IUPAC Name: 4-[[4-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxy-3-nitrophenyl]sulfonylamino]benzoic acid Traditional Name: 4-[[4-[2-(azepan-1-yl)-2-keto-1-methyl-ethoxy]-3-nitro-phenyl]sulfonylamino]benzoic acid Formula: C22H25N3O8S MolecularWeight: 491.5142

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCCCCC1)OC2=C(C=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC(C(=O)N1CCCCCC1)OC2=C(C=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C22H25N3O8S/c1-15(21(26)24-12-4-2-3-5-13-24)33-20-11-10-18(14-19(20)25(29)30)34(31,32)23-17-8-6-16(7-9-17)22(27)28/h6-11,14-15,23H,2-5,12-13H2,1H3,(H,27,28)