N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

Systemtic Name: N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide Openeye Name: N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide CAS Name: N-[4-[(4-methyl-1-piperazin-4-iumyl)sulfonyl]phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide IUPAC Name: N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide Traditional Name: 4-keto-N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide Formula: C21H25N4O4S2+ MolecularWeight: 461.5776

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC4=C(C=C3)SCCC(=O)N4

Isomeric SMILES

C[NH+]1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC4=C(C=C3)SCCC(=O)N4

InChI

InChI=1S/C21H24N4O4S2/c1-24-9-11-25(12-10-24)31(28,29)17-5-3-16(4-6-17)22-21(27)15-2-7-19-18(14-15)23-20(26)8-13-30-19/h2-7,14H,8-13H2,1H3,(H,22,27)(H,23,26)/p+1