ethyl 4-[4-[(5-bromanylthiophen-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: ethyl 4-[4-[(5-bromanylthiophen-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-[4-[(5-bromo-2-thienyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[(5-bromo-2-thiophenyl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-[4-[(5-bromo-2-thienyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoic acid ethyl ester Formula: C18H22BrN2O4S2+ MolecularWeight: 474.41228

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC=C(S3)Br

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC=C(S3)Br

InChI

InChI=1S/C18H21BrN2O4S2/c1-2-25-18(22)14-3-6-16(7-4-14)27(23,24)21-11-9-20(10-12-21)13-15-5-8-17(19)26-15/h3-8H,2,9-13H2,1H3/p+1