1-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-4-[(3-fluoranyl-4-methoxy-phenyl)methyl]piperazin-4-ium

Systemtic Name: 1-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-4-[(3-fluoranyl-4-methoxy-phenyl)methyl]piperazin-4-ium Openeye Name: 1-[(3-fluoro-4-methoxy-phenyl)methyl]-4-[4-[(1S)-1-methylpropyl]phenyl]sulfonyl-piperazin-1-ium CAS Name: 1-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-4-ium IUPAC Name: 1-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-4-ium Traditional Name: 1-(3-fluoro-4-methoxy-benzyl)-4-[4-[(1S)-1-methylpropyl]phenyl]sulfonyl-piperazin-1-ium Formula: C22H30FN2O3S+ MolecularWeight: 421.548603

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC(=C(C=C3)OC)F

Isomeric SMILES

CC[C@H](C)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC(=C(C=C3)OC)F

InChI

InChI=1S/C22H29FN2O3S/c1-4-17(2)19-6-8-20(9-7-19)29(26,27)25-13-11-24(12-14-25)16-18-5-10-22(28-3)21(23)15-18/h5-10,15,17H,4,11-14,16H2,1-3H3/p+1/t17-/m0/s1