[2-[[5-(azepan-1-ylsulfonyl)-2-chloranyl-phenyl]amino]-2-oxidanylidene-ethyl] 2-nitrobenzoate

Systemtic Name: [2-[[5-(azepan-1-ylsulfonyl)-2-chloranyl-phenyl]amino]-2-oxidanylidene-ethyl] 2-nitrobenzoate Openeye Name: [2-[5-(azepan-1-ylsulfonyl)-2-chloro-anilino]-2-oxo-ethyl] 2-nitrobenzoate CAS Name: 2-nitrobenzoic acid [2-[5-(1-azepanylsulfonyl)-2-chloroanilino]-2-oxoethyl] ester IUPAC Name: [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 2-nitrobenzoate Traditional Name: 2-nitrobenzoic acid [2-[5-(azepan-1-ylsulfonyl)-2-chloro-anilino]-2-keto-ethyl] ester Formula: C21H22ClN3O7S MolecularWeight: 495.93328

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)Cl)NC(=O)COC(=O)C3=CC=CC=C3[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)Cl)NC(=O)COC(=O)C3=CC=CC=C3[N+](=O)[O-]

InChI

InChI=1S/C21H22ClN3O7S/c22-17-10-9-15(33(30,31)24-11-5-1-2-6-12-24)13-18(17)23-20(26)14-32-21(27)16-7-3-4-8-19(16)25(28)29/h3-4,7-10,13H,1-2,5-6,11-12,14H2,(H,23,26)