(5S)-5-[(3S)-3-phenylpiperidin-1-ium-1-yl]-1-[2-(phenylsulfonyl)ethyl]azepan-2-one

Systemtic Name: (5S)-5-[(3S)-3-phenylpiperidin-1-ium-1-yl]-1-[2-(phenylsulfonyl)ethyl]azepan-2-one Openeye Name: (5S)-1-[2-(benzenesulfonyl)ethyl]-5-[(3S)-3-phenylpiperidin-1-ium-1-yl]azepan-2-one CAS Name: (5S)-1-[2-(benzenesulfonyl)ethyl]-5-[(3S)-3-phenyl-1-piperidin-1-iumyl]-2-azepanone IUPAC Name: (5S)-1-[2-(benzenesulfonyl)ethyl]-5-[(3S)-3-phenylpiperidin-1-ium-1-yl]azepan-2-one Traditional Name: (5S)-1-(2-besylethyl)-5-[(3S)-3-phenylpiperidin-1-ium-1-yl]azepan-2-one Formula: C25H33N2O3S+ MolecularWeight: 441.60612

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)C2CCC(=O)N(CC2)CCS(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4

Isomeric SMILES

C1C[C@H](C[NH+](C1)[C@H]2CCC(=O)N(CC2)CCS(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C25H32N2O3S/c28-25-14-13-23(27-16-7-10-22(20-27)21-8-3-1-4-9-21)15-17-26(25)18-19-31(29,30)24-11-5-2-6-12-24/h1-6,8-9,11-12,22-23H,7,10,13-20H2/p+1/t22-,23+/m1/s1