[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-(3-methyl-4-nitro-phenyl)methanone

Systemtic Name: [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-(3-methyl-4-nitro-phenyl)methanone Openeye Name: [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-(3-methyl-4-nitro-phenyl)methanone CAS Name: [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazinyl]-(3-methyl-4-nitrophenyl)methanone IUPAC Name: [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone Traditional Name: [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazino]-(3-methyl-4-nitro-phenyl)methanone Formula: C21H23N3O7S MolecularWeight: 461.48822

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)N2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)N2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O7S/c1-15-13-16(3-5-18(15)24(26)27)21(25)22-7-9-23(10-8-22)32(28,29)17-4-6-19-20(14-17)31-12-2-11-30-19/h3-6,13-14H,2,7-12H2,1H3