(2S)-N-(2-nitrophenyl)-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]propanamide

Systemtic Name: (2S)-N-(2-nitrophenyl)-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(2-nitrophenyl)propanamide CAS Name: (2S)-N-(2-nitrophenyl)-2-[4-(phenylmethyl)sulfonyl-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(2-nitrophenyl)propanamide Traditional Name: (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(2-nitrophenyl)propionamide Formula: C20H25N4O5S+ MolecularWeight: 433.5013

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=CC=C1[N+](=O)[O-])[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3

Isomeric SMILES

C[C@@H](C(=O)NC1=CC=CC=C1[N+](=O)[O-])[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3

InChI

InChI=1S/C20H24N4O5S/c1-16(20(25)21-18-9-5-6-10-19(18)24(26)27)22-11-13-23(14-12-22)30(28,29)15-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,21,25)/p+1/t16-/m0/s1