1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(3,4-dimethylphenyl)sulfonyl-piperazin-1-ium

Systemtic Name: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(3,4-dimethylphenyl)sulfonyl-piperazin-1-ium Openeye Name: 1-(2,3-dihydrobenzofuran-5-ylmethyl)-4-(3,4-dimethylphenyl)sulfonyl-piperazin-1-ium CAS Name: 1-(2,3-dihydrobenzofuran-5-ylmethyl)-4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium IUPAC Name: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium Traditional Name: 1-(coumaran-5-ylmethyl)-4-(3,4-dimethylphenyl)sulfonyl-piperazin-1-ium Formula: C21H27N2O3S+ MolecularWeight: 387.51568

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4)C

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4)C

InChI

InChI=1S/C21H26N2O3S/c1-16-3-5-20(13-17(16)2)27(24,25)23-10-8-22(9-11-23)15-18-4-6-21-19(14-18)7-12-26-21/h3-6,13-14H,7-12,15H2,1-2H3/p+1