ethyl (4S)-4-ethyl-2-oxidanylidene-6-[[4-(phenylsulfonyl)piperazin-1-ium-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

Systemtic Name: ethyl (4S)-4-ethyl-2-oxidanylidene-6-[[4-(phenylsulfonyl)piperazin-1-ium-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4S)-6-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4S)-6-[[4-(benzenesulfonyl)-1-piperazin-1-iumyl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (4S)-6-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4S)-6-[(4-besylpiperazin-1-ium-1-yl)methyl]-4-ethyl-2-keto-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C20H29N4O5S+ MolecularWeight: 437.53306

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(=C(NC(=O)N1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3)C(=O)OCC

Isomeric SMILES

CC[C@H]1C(=C(NC(=O)N1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3)C(=O)OCC

InChI

InChI=1S/C20H28N4O5S/c1-3-16-18(19(25)29-4-2)17(22-20(26)21-16)14-23-10-12-24(13-11-23)30(27,28)15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3,(H2,21,22,26)/p+1/t16-/m0/s1