(2S)-N-(3-bromophenyl)-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]propanamide

Systemtic Name: (2S)-N-(3-bromophenyl)-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-bromophenyl)propanamide CAS Name: (2S)-N-(3-bromophenyl)-2-[4-(phenylmethyl)sulfonyl-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-bromophenyl)propanamide Traditional Name: (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-bromophenyl)propionamide Formula: C20H25BrN3O3S+ MolecularWeight: 467.3998

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H24BrN3O3S/c1-16(20(25)22-19-9-5-8-18(21)14-19)23-10-12-24(13-11-23)28(26,27)15-17-6-3-2-4-7-17/h2-9,14,16H,10-13,15H2,1H3,(H,22,25)/p+1/t16-/m0/s1