N-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

Systemtic Name: N-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide Openeye Name: N-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide CAS Name: N-(3,5-dimethyl-1-phenyl-4-pyrazolyl)-8-nitro-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide IUPAC Name: N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide Traditional Name: N-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-8-nitro-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide Formula: C20H20N4O6S MolecularWeight: 444.461

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1C2=CC=CC=C2)C)NS(=O)(=O)C3=CC4=C(C=C3[N+](=O)[O-])OCCCO4

Isomeric SMILES

CC1=C(C(=NN1C2=CC=CC=C2)C)NS(=O)(=O)C3=CC4=C(C=C3[N+](=O)[O-])OCCCO4

InChI

InChI=1S/C20H20N4O6S/c1-13-20(14(2)23(21-13)15-7-4-3-5-8-15)22-31(27,28)19-12-18-17(11-16(19)24(25)26)29-9-6-10-30-18/h3-5,7-8,11-12,22H,6,9-10H2,1-2H3