ethyl 4-[(4R)-7-oxidanylidene-1-[2-(phenylsulfonyl)ethyl]azepan-4-yl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[(4R)-7-oxidanylidene-1-[2-(phenylsulfonyl)ethyl]azepan-4-yl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(4R)-1-[2-(benzenesulfonyl)ethyl]-7-oxo-azepan-4-yl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(4R)-1-[2-(benzenesulfonyl)ethyl]-7-oxo-4-azepanyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(4R)-1-[2-(benzenesulfonyl)ethyl]-7-oxoazepan-4-yl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(4R)-1-(2-besylethyl)-7-keto-azepan-4-yl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C21H32N3O5S+ MolecularWeight: 438.56088

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)C2CCC(=O)N(CC2)CCS(=O)(=O)C3=CC=CC=C3

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)[C@@H]2CCC(=O)N(CC2)CCS(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C21H31N3O5S/c1-2-29-21(26)24-14-12-22(13-15-24)18-8-9-20(25)23(11-10-18)16-17-30(27,28)19-6-4-3-5-7-19/h3-7,18H,2,8-17H2,1H3/p+1/t18-/m1/s1