2-[[3-acetamido-4-(4-fluorophenyl)sulfanyl-phenyl]carbonylamino]ethyl-methyl-(phenylmethyl)azanium

Systemtic Name: 2-[[3-acetamido-4-(4-fluorophenyl)sulfanyl-phenyl]carbonylamino]ethyl-methyl-(phenylmethyl)azanium Openeye Name: 2-[[3-acetamido-4-(4-fluorophenyl)sulfanyl-benzoyl]amino]ethyl-benzyl-methyl-ammonium CAS Name: 2-[[[3-acetamido-4-[(4-fluorophenyl)thio]phenyl]-oxomethyl]amino]ethyl-methyl-(phenylmethyl)ammonium IUPAC Name: 2-[[3-acetamido-4-(4-fluorophenyl)sulfanylbenzoyl]amino]ethyl-benzyl-methylazanium Traditional Name: 2-[[3-acetamido-4-[(4-fluorophenyl)thio]benzoyl]amino]ethyl-benzyl-methyl-ammonium Formula: C25H27FN3O2S+ MolecularWeight: 452.564183

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=C(C=CC(=C1)C(=O)NCC[NH+](C)CC2=CC=CC=C2)SC3=CC=C(C=C3)F

Isomeric SMILES

CC(=O)NC1=C(C=CC(=C1)C(=O)NCC[NH+](C)CC2=CC=CC=C2)SC3=CC=C(C=C3)F

InChI

InChI=1S/C25H26FN3O2S/c1-18(30)28-23-16-20(8-13-24(23)32-22-11-9-21(26)10-12-22)25(31)27-14-15-29(2)17-19-6-4-3-5-7-19/h3-13,16H,14-15,17H2,1-2H3,(H,27,31)(H,28,30)/p+1