(2S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol

Systemtic Name: (2S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol Openeye Name: (2S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol CAS Name: (2S)-1-[4-(4-bromophenyl)sulfonyl-1-piperazin-1-iumyl]-3-(2,6-dimethylphenoxy)-2-propanol IUPAC Name: (2S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-3-(2,6-dimethylphenoxy)propan-2-ol Traditional Name: (2S)-1-(4-brosylpiperazin-1-ium-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol Formula: C21H28BrN2O4S+ MolecularWeight: 484.42702

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C)OCC(C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)Br)O

Isomeric SMILES

CC1=C(C(=CC=C1)C)OC[C@H](C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)Br)O

InChI

InChI=1S/C21H27BrN2O4S/c1-16-4-3-5-17(2)21(16)28-15-19(25)14-23-10-12-24(13-11-23)29(26,27)20-8-6-18(22)7-9-20/h3-9,19,25H,10-15H2,1-2H3/p+1/t19-/m0/s1