6-chloranyl-7-methyl-4-[[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one

Systemtic Name: 6-chloranyl-7-methyl-4-[[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one Openeye Name: 6-chloro-7-methyl-4-[[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one CAS Name: 6-chloro-7-methyl-4-[[4-(2-nitrophenyl)sulfonyl-1-piperazin-1-iumyl]methyl]-1-benzopyran-2-one IUPAC Name: 6-chloro-7-methyl-4-[[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one Traditional Name: 6-chloro-7-methyl-4-[[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]coumarin Formula: C21H21ClN3O6S+ MolecularWeight: 478.92594

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2C(=CC(=O)OC2=C1)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CC=C4[N+](=O)[O-])Cl

Isomeric SMILES

CC1=C(C=C2C(=CC(=O)OC2=C1)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CC=C4[N+](=O)[O-])Cl

InChI

InChI=1S/C21H20ClN3O6S/c1-14-10-19-16(12-17(14)22)15(11-21(26)31-19)13-23-6-8-24(9-7-23)32(29,30)20-5-3-2-4-18(20)25(27)28/h2-5,10-12H,6-9,13H2,1H3/p+1