ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[(3-methoxyphenyl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-(4-m-anisylpiperazin-4-ium-1-yl)sulfonylbenzoic acid ethyl ester Formula: C21H27N2O5S+ MolecularWeight: 419.51448

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC(=CC=C3)OC

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC(=CC=C3)OC

InChI

InChI=1S/C21H26N2O5S/c1-3-28-21(24)18-7-9-20(10-8-18)29(25,26)23-13-11-22(12-14-23)16-17-5-4-6-19(15-17)27-2/h4-10,15H,3,11-14,16H2,1-2H3/p+1