(2S)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-(1-propan-2-ylpiperidin-1-ium-4-yl)butanamide

Systemtic Name: (2S)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-(1-propan-2-ylpiperidin-1-ium-4-yl)butanamide Openeye Name: (2S)-N-(1-isopropylpiperidin-1-ium-4-yl)-4-methylsulfanyl-2-[[(E)-styryl]sulfonylamino]butanamide CAS Name: (2S)-4-(methylthio)-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-(1-propan-2-yl-4-piperidin-1-iumyl)butanamide IUPAC Name: (2S)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-(1-propan-2-ylpiperidin-1-ium-4-yl)butanamide Traditional Name: (2S)-N-(1-isopropylpiperidin-1-ium-4-yl)-4-(methylthio)-2-[[(E)-styryl]sulfonylamino]butyramide Formula: C21H34N3O3S2+ MolecularWeight: 440.64296

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)[NH+]1CCC(CC1)NC(=O)C(CCSC)NS(=O)(=O)C=CC2=CC=CC=C2

Isomeric SMILES

CC(C)[NH+]1CCC(CC1)NC(=O)[C@H](CCSC)NS(=O)(=O)/C=C/C2=CC=CC=C2

InChI

InChI=1S/C21H33N3O3S2/c1-17(2)24-13-9-19(10-14-24)22-21(25)20(11-15-28-3)23-29(26,27)16-12-18-7-5-4-6-8-18/h4-8,12,16-17,19-20,23H,9-11,13-15H2,1-3H3,(H,22,25)/p+1/b16-12+/t20-/m0/s1