ethyl (2R)-2-(4-chlorophenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)carbonylpiperazin-1-ium-1-yl]ethanoate

Systemtic Name: ethyl (2R)-2-(4-chlorophenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)carbonylpiperazin-1-ium-1-yl]ethanoate Openeye Name: ethyl (2R)-2-(4-chlorophenyl)-2-[4-(1-methylsulfonylpiperidine-4-carbonyl)piperazin-1-ium-1-yl]acetate CAS Name: (2R)-2-(4-chlorophenyl)-2-[4-[(1-methylsulfonyl-4-piperidinyl)-oxomethyl]-1-piperazin-1-iumyl]acetic acid ethyl ester IUPAC Name: ethyl (2R)-2-(4-chlorophenyl)-2-[4-(1-methylsulfonylpiperidine-4-carbonyl)piperazin-1-ium-1-yl]acetate Traditional Name: (2R)-2-(4-chlorophenyl)-2-[4-(1-mesylisonipecotoyl)piperazin-1-ium-1-yl]acetic acid ethyl ester Formula: C21H31ClN3O5S+ MolecularWeight: 473.00594

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C1=CC=C(C=C1)Cl)[NH+]2CCN(CC2)C(=O)C3CCN(CC3)S(=O)(=O)C

Isomeric SMILES

CCOC(=O)[C@@H](C1=CC=C(C=C1)Cl)[NH+]2CCN(CC2)C(=O)C3CCN(CC3)S(=O)(=O)C

InChI

InChI=1S/C21H30ClN3O5S/c1-3-30-21(27)19(16-4-6-18(22)7-5-16)23-12-14-24(15-13-23)20(26)17-8-10-25(11-9-17)31(2,28)29/h4-7,17,19H,3,8-15H2,1-2H3/p+1/t19-/m1/s1