[2-[(3-nitrophenyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate

Systemtic Name: [2-[(3-nitrophenyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: [2-(3-nitroanilino)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid [2-(3-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(3-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid [2-keto-2-(3-nitroanilino)ethyl] ester Formula: C21H22ClN3O7S MolecularWeight: 495.93328

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)OCC(=O)NC3=CC(=CC=C3)[N+](=O)[O-])Cl

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)OCC(=O)NC3=CC(=CC=C3)[N+](=O)[O-])Cl

InChI

InChI=1S/C21H22ClN3O7S/c22-18-9-8-15(12-19(18)33(30,31)24-10-3-1-2-4-11-24)21(27)32-14-20(26)23-16-6-5-7-17(13-16)25(28)29/h5-9,12-13H,1-4,10-11,14H2,(H,23,26)