N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-9,10,10-tris(oxidanylidene)thioxanthene-3-carboxamide

Systemtic Name: N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-9,10,10-tris(oxidanylidene)thioxanthene-3-carboxamide Openeye Name: N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-9,10,10-trioxo-thioxanthene-3-carboxamide CAS Name: N-[3-(1-azepanylsulfonyl)-4-methylphenyl]-9,10,10-trioxo-3-thioxanthenecarboxamide IUPAC Name: N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-9,10,10-trioxothioxanthene-3-carboxamide Traditional Name: N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-9,10,10-triketo-thioxanthene-3-carboxamide Formula: C27H26N2O6S2 MolecularWeight: 538.63514

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)C2=CC3=C(C=C2)C(=O)C4=CC=CC=C4S3(=O)=O)S(=O)(=O)N5CCCCCC5

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)C2=CC3=C(C=C2)C(=O)C4=CC=CC=C4S3(=O)=O)S(=O)(=O)N5CCCCCC5

InChI

InChI=1S/C27H26N2O6S2/c1-18-10-12-20(17-24(18)37(34,35)29-14-6-2-3-7-15-29)28-27(31)19-11-13-22-25(16-19)36(32,33)23-9-5-4-8-21(23)26(22)30/h4-5,8-13,16-17H,2-3,6-7,14-15H2,1H3,(H,28,31)