N-[(2S)-2-(azepan-1-ium-1-yl)-2-phenyl-ethyl]-4-methyl-benzenesulfonamide

Systemtic Name: N-[(2S)-2-(azepan-1-ium-1-yl)-2-phenyl-ethyl]-4-methyl-benzenesulfonamide Openeye Name: N-[(2S)-2-(azepan-1-ium-1-yl)-2-phenyl-ethyl]-4-methyl-benzenesulfonamide CAS Name: N-[(2S)-2-(1-azepan-1-iumyl)-2-phenylethyl]-4-methylbenzenesulfonamide IUPAC Name: N-[(2S)-2-(azepan-1-ium-1-yl)-2-phenylethyl]-4-methylbenzenesulfonamide Traditional Name: N-[(2S)-2-(azepan-1-ium-1-yl)-2-phenyl-ethyl]-4-methyl-benzenesulfonamide Formula: C21H29N2O2S+ MolecularWeight: 373.53216

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)NCC(C2=CC=CC=C2)[NH+]3CCCCCC3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC[C@H](C2=CC=CC=C2)[NH+]3CCCCCC3

InChI

InChI=1S/C21H28N2O2S/c1-18-11-13-20(14-12-18)26(24,25)22-17-21(19-9-5-4-6-10-19)23-15-7-2-3-8-16-23/h4-6,9-14,21-22H,2-3,7-8,15-17H2,1H3/p+1/t21-/m1/s1