(2S)-N-(3-chloranyl-4-cyano-phenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide

Systemtic Name: (2S)-N-(3-chloranyl-4-cyano-phenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide Openeye Name: (2S)-N-(3-chloro-4-cyano-phenyl)-2-[4-(2-thienylsulfonyl)piperazin-1-ium-1-yl]propanamide CAS Name: (2S)-N-(3-chloro-4-cyanophenyl)-2-(4-thiophen-2-ylsulfonyl-1-piperazin-1-iumyl)propanamide IUPAC Name: (2S)-N-(3-chloro-4-cyanophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide Traditional Name: (2S)-N-(3-chloro-4-cyano-phenyl)-2-[4-(2-thienylsulfonyl)piperazin-1-ium-1-yl]propionamide Formula: C18H20ClN4O3S2+ MolecularWeight: 439.9594

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC(=C(C=C1)C#N)Cl)[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CS3

Isomeric SMILES

C[C@@H](C(=O)NC1=CC(=C(C=C1)C#N)Cl)[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CS3

InChI

InChI=1S/C18H19ClN4O3S2/c1-13(18(24)21-15-5-4-14(12-20)16(19)11-15)22-6-8-23(9-7-22)28(25,26)17-3-2-10-27-17/h2-5,10-11,13H,6-9H2,1H3,(H,21,24)/p+1/t13-/m0/s1