2-(2-fluorophenyl)sulfanylethyl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-benzoate

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCCSC3=CC=CC=C3F)[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCCSC3=CC=CC=C3F)[N+](=O)[O-]

InChI

InChI=1S/C21H23FN2O4S/c1-15-5-4-10-23(14-15)18-9-8-16(13-19(18)24(26)27)21(25)28-11-12-29-20-7-3-2-6-17(20)22/h2-3,6-9,13,15H,4-5,10-12,14H2,1H3/t15-/m0/s1