3-[2-azanyl-3-(4-methylphenyl)sulfonyl-pyrrolo[3,2-b]quinoxalin-1-yl]propyl 3,5-dinitrobenzoate

Systemtic Name: 3-[2-azanyl-3-(4-methylphenyl)sulfonyl-pyrrolo[3,2-b]quinoxalin-1-yl]propyl 3,5-dinitrobenzoate Openeye Name: 3-[2-amino-3-(p-tolylsulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]propyl 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid 3-[2-amino-3-(4-methylphenyl)sulfonyl-1-pyrrolo[3,2-b]quinoxalinyl]propyl ester IUPAC Name: 3-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]propyl 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid 3-(2-amino-3-tosyl-pyrrolo[3,2-b]quinoxalin-1-yl)propyl ester Formula: C27H22N6O8S MolecularWeight: 590.56398

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)C2=C(N(C3=NC4=CC=CC=C4N=C23)CCCOC(=O)C5=CC(=CC(=C5)[N+](=O)[O-])[N+](=O)[O-])N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2=C(N(C3=NC4=CC=CC=C4N=C23)CCCOC(=O)C5=CC(=CC(=C5)[N+](=O)[O-])[N+](=O)[O-])N

InChI

InChI=1S/C27H22N6O8S/c1-16-7-9-20(10-8-16)42(39,40)24-23-26(30-22-6-3-2-5-21(22)29-23)31(25(24)28)11-4-12-41-27(34)17-13-18(32(35)36)15-19(14-17)33(37)38/h2-3,5-10,13-15H,4,11-12,28H2,1H3