(4-methylsulfanylphenyl)methyl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-benzoate

Systemtic Name: (4-methylsulfanylphenyl)methyl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-benzoate Openeye Name: (4-methylsulfanylphenyl)methyl 4-[(3S)-3-methyl-1-piperidyl]-3-nitro-benzoate CAS Name: 4-[(3S)-3-methyl-1-piperidinyl]-3-nitrobenzoic acid [4-(methylthio)phenyl]methyl ester IUPAC Name: (4-methylsulfanylphenyl)methyl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate Traditional Name: 4-[(3S)-3-methylpiperidino]-3-nitro-benzoic acid [4-(methylthio)benzyl] ester Formula: C21H24N2O4S MolecularWeight: 400.49126

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCC3=CC=C(C=C3)SC)[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCC3=CC=C(C=C3)SC)[N+](=O)[O-]

InChI

InChI=1S/C21H24N2O4S/c1-15-4-3-11-22(13-15)19-10-7-17(12-20(19)23(25)26)21(24)27-14-16-5-8-18(28-2)9-6-16/h5-10,12,15H,3-4,11,13-14H2,1-2H3/t15-/m0/s1