1-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-methyl-indole-2,3-dione

Systemtic Name: 1-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-methyl-indole-2,3-dione Openeye Name: 1-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-methyl-indoline-2,3-dione CAS Name: 1-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-methylindole-2,3-dione IUPAC Name: 1-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-methylindole-2,3-dione Traditional Name: 1-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-methyl-isatin Formula: C21H23FN3O4S+ MolecularWeight: 432.488423

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22FN3O4S/c1-15-3-8-19-18(13-15)20(26)21(27)25(19)14-23-9-2-10-24(12-11-23)30(28,29)17-6-4-16(22)5-7-17/h3-8,13H,2,9-12,14H2,1H3/p+1