[(2S)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-yl] 3-piperidin-1-ylsulfonylbenzoate

Systemtic Name: [(2S)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-yl] 3-piperidin-1-ylsulfonylbenzoate Openeye Name: [(1S)-2-(4-benzylpiperazin-4-ium-1-yl)-1-methyl-2-oxo-ethyl] 3-(1-piperidylsulfonyl)benzoate CAS Name: 3-(1-piperidinylsulfonyl)benzoic acid [(2S)-1-oxo-1-[4-(phenylmethyl)-1-piperazin-4-iumyl]propan-2-yl] ester IUPAC Name: [(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate Traditional Name: 3-piperidinosulfonylbenzoic acid [(1S)-2-(4-benzylpiperazin-4-ium-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C26H34N3O5S+ MolecularWeight: 500.63026

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CC[NH+](CC1)CC2=CC=CC=C2)OC(=O)C3=CC(=CC=C3)S(=O)(=O)N4CCCCC4

Isomeric SMILES

C[C@@H](C(=O)N1CC[NH+](CC1)CC2=CC=CC=C2)OC(=O)C3=CC(=CC=C3)S(=O)(=O)N4CCCCC4

InChI

InChI=1S/C26H33N3O5S/c1-21(25(30)28-17-15-27(16-18-28)20-22-9-4-2-5-10-22)34-26(31)23-11-8-12-24(19-23)35(32,33)29-13-6-3-7-14-29/h2,4-5,8-12,19,21H,3,6-7,13-18,20H2,1H3/p+1/t21-/m0/s1