(3R)-3-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]butanoate

Systemtic Name: (3R)-3-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]butanoate Openeye Name: (3R)-3-[4-[4-[(1S)-1-methylpropyl]phenyl]sulfonylpiperazin-1-ium-1-yl]butanoate CAS Name: (3R)-3-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-1-piperazin-1-iumyl]butanoate IUPAC Name: (3R)-3-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]butanoate Traditional Name: (3R)-3-[4-[4-[(1S)-1-methylpropyl]phenyl]sulfonylpiperazin-1-ium-1-yl]butyrate Formula: C18H28N2O4S MolecularWeight: 368.49092

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)C(C)CC(=O)[O-]

Isomeric SMILES

CC[C@H](C)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)[C@H](C)CC(=O)[O-]

InChI

InChI=1S/C18H28N2O4S/c1-4-14(2)16-5-7-17(8-6-16)25(23,24)20-11-9-19(10-12-20)15(3)13-18(21)22/h5-8,14-15H,4,9-13H2,1-3H3,(H,21,22)/t14-,15+/m0/s1