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

Systemtic Name: [2-(4-nitrophenyl)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: [2-(4-nitrophenyl)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid [2-(4-nitrophenyl)-2-oxoethyl] ester IUPAC Name: [2-(4-nitrophenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid [2-keto-2-(4-nitrophenyl)ethyl] ester Formula: C21H21ClN2O7S MolecularWeight: 480.91864

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21ClN2O7S/c22-18-10-7-16(13-20(18)32(29,30)23-11-3-1-2-4-12-23)21(26)31-14-19(25)15-5-8-17(9-6-15)24(27)28/h5-10,13H,1-4,11-12,14H2