4-chloranyl-N-[(2S)-4-methylsulfanyl-1-oxidanylidene-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]butan-2-yl]-3-nitro-benzamide

Systemtic Name: 4-chloranyl-N-[(2S)-4-methylsulfanyl-1-oxidanylidene-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]butan-2-yl]-3-nitro-benzamide Openeye Name: 4-chloro-N-[(1S)-1-[4-[(E)-cinnamyl]piperazin-4-ium-1-carbonyl]-3-methylsulfanyl-propyl]-3-nitro-benzamide CAS Name: 4-chloro-N-[(2S)-4-(methylthio)-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]-1-piperazin-4-iumyl]butan-2-yl]-3-nitrobenzamide IUPAC Name: 4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]butan-2-yl]-3-nitrobenzamide Traditional Name: 4-chloro-N-[(1S)-1-[4-[(E)-cinnamyl]piperazin-4-ium-1-carbonyl]-3-(methylthio)propyl]-3-nitro-benzamide Formula: C25H30ClN4O4S+ MolecularWeight: 518.0481

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)N1CC[NH+](CC1)CC=CC2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]

Isomeric SMILES

CSCC[C@@H](C(=O)N1CC[NH+](CC1)C/C=C/C2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C25H29ClN4O4S/c1-35-17-11-22(27-24(31)20-9-10-21(26)23(18-20)30(33)34)25(32)29-15-13-28(14-16-29)12-5-8-19-6-3-2-4-7-19/h2-10,18,22H,11-17H2,1H3,(H,27,31)/p+1/b8-5+/t22-/m0/s1