methyl 3-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonyl-4-chloranyl-benzoate

Systemtic Name: methyl 3-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonyl-4-chloranyl-benzoate Openeye Name: methyl 3-[4-[2-(azepan-1-yl)-2-oxo-ethyl]piperazin-4-ium-1-yl]sulfonyl-4-chloro-benzoate CAS Name: 3-[[4-[2-(1-azepanyl)-2-oxoethyl]-1-piperazin-4-iumyl]sulfonyl]-4-chlorobenzoic acid methyl ester IUPAC Name: methyl 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-4-ium-1-yl]sulfonyl-4-chlorobenzoate Traditional Name: 3-[4-[2-(azepan-1-yl)-2-keto-ethyl]piperazin-4-ium-1-yl]sulfonyl-4-chloro-benzoic acid methyl ester Formula: C20H29ClN3O5S+ MolecularWeight: 458.97936

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CC[NH+](CC2)CC(=O)N3CCCCCC3

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CC[NH+](CC2)CC(=O)N3CCCCCC3

InChI

InChI=1S/C20H28ClN3O5S/c1-29-20(26)16-6-7-17(21)18(14-16)30(27,28)24-12-10-22(11-13-24)15-19(25)23-8-4-2-3-5-9-23/h6-7,14H,2-5,8-13,15H2,1H3/p+1