6-chloranyl-7-methyl-4-[[4-(3-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one

Systemtic Name: 6-chloranyl-7-methyl-4-[[4-(3-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one Openeye Name: 6-chloro-7-methyl-4-[[4-(3-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one CAS Name: 6-chloro-7-methyl-4-[[4-(3-nitrophenyl)sulfonyl-1-piperazin-1-iumyl]methyl]-1-benzopyran-2-one IUPAC Name: 6-chloro-7-methyl-4-[[4-(3-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one Traditional Name: 6-chloro-7-methyl-4-[[4-(3-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/c1-14-9-20-18(12-19(14)22)15(10-21(26)31-20)13-23-5-7-24(8-6-23)32(29,30)17-4-2-3-16(11-17)25(27)28/h2-4,9-12H,5-8,13H2,1H3/p+1