5-methyl-1-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]indole-2,3-dione

Systemtic Name: 5-methyl-1-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]indole-2,3-dione Openeye Name: 5-methyl-1-[[4-(2-thienylsulfonyl)piperazin-1-ium-1-yl]methyl]indoline-2,3-dione CAS Name: 5-methyl-1-[(4-thiophen-2-ylsulfonyl-1-piperazin-1-iumyl)methyl]indole-2,3-dione IUPAC Name: 5-methyl-1-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]indole-2,3-dione Traditional Name: 5-methyl-1-[[4-(2-thienylsulfonyl)piperazin-1-ium-1-yl]methyl]isatin Formula: C18H20N3O4S2+ MolecularWeight: 406.4991

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)N(C(=O)C2=O)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CS4

Isomeric SMILES

CC1=CC2=C(C=C1)N(C(=O)C2=O)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CS4

InChI

InChI=1S/C18H19N3O4S2/c1-13-4-5-15-14(11-13)17(22)18(23)21(15)12-19-6-8-20(9-7-19)27(24,25)16-3-2-10-26-16/h2-5,10-11H,6-9,12H2,1H3/p+1