2-(2-fluorophenyl)sulfanylethyl 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: 2-(2-fluorophenyl)sulfanylethyl 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: 2-(2-fluorophenyl)sulfanylethyl 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid 2-[(2-fluorophenyl)thio]ethyl ester IUPAC Name: 2-(2-fluorophenyl)sulfanylethyl 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid 2-[(2-fluorophenyl)thio]ethyl ester Formula: C21H23FN2O4S MolecularWeight: 418.481723

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCCSC3=CC=CC=C3F)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCCSC3=CC=CC=C3F)[N+](=O)[O-]

InChI

InChI=1S/C21H23FN2O4S/c22-17-7-3-4-8-20(17)29-14-13-28-21(25)16-9-10-18(19(15-16)24(26)27)23-11-5-1-2-6-12-23/h3-4,7-10,15H,1-2,5-6,11-14H2