ethyl 4-[4-[(3S)-2-oxidanylideneazepan-3-yl]piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: ethyl 4-[4-[(3S)-2-oxidanylideneazepan-3-yl]piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-[4-[(3S)-2-oxoazepan-3-yl]piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[(3S)-2-oxo-3-azepanyl]-1-piperazin-4-iumyl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[(3S)-2-oxoazepan-3-yl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-[4-[(3S)-2-ketoazepan-3-yl]piperazin-4-ium-1-yl]sulfonylbenzoic acid ethyl ester Formula: C19H28N3O5S+ MolecularWeight: 410.50772

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)C3CCCCNC3=O

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)[C@H]3CCCCNC3=O

InChI

InChI=1S/C19H27N3O5S/c1-2-27-19(24)15-6-8-16(9-7-15)28(25,26)22-13-11-21(12-14-22)17-5-3-4-10-20-18(17)23/h6-9,17H,2-5,10-14H2,1H3,(H,20,23)/p+1/t17-/m0/s1