[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 4-(4-chlorophenyl)sulfanyl-3-nitro-benzoate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 4-(4-chlorophenyl)sulfanyl-3-nitro-benzoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 4-(4-chlorophenyl)sulfanyl-3-nitro-benzoate CAS Name: 4-[(4-chlorophenyl)thio]-3-nitrobenzoic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 4-(4-chlorophenyl)sulfanyl-3-nitrobenzoate Traditional Name: 4-[(4-chlorophenyl)thio]-3-nitro-benzoic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C21H21ClN2O5S MolecularWeight: 448.91984

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)COC(=O)C2=CC(=C(C=C2)SC3=CC=C(C=C3)Cl)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C(=O)COC(=O)C2=CC(=C(C=C2)SC3=CC=C(C=C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C21H21ClN2O5S/c22-16-6-8-17(9-7-16)30-19-10-5-15(13-18(19)24(27)28)21(26)29-14-20(25)23-11-3-1-2-4-12-23/h5-10,13H,1-4,11-12,14H2