N-(4-nitro-2-pyrrolidin-1-ylsulfonyl-phenyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

Systemtic Name: N-(4-nitro-2-pyrrolidin-1-ylsulfonyl-phenyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine Openeye Name: N-(4-nitro-2-pyrrolidin-1-ylsulfonyl-phenyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine CAS Name: N-[4-nitro-2-(1-pyrrolidinylsulfonyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine IUPAC Name: N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine Traditional Name: 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-nitro-2-pyrrolidinosulfonyl-phenyl)amine Formula: C19H21N3O6S MolecularWeight: 419.45154

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)S(=O)(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NC3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

C1CCN(C1)S(=O)(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NC3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C19H21N3O6S/c23-22(24)15-5-6-16(19(13-15)29(25,26)21-8-1-2-9-21)20-14-4-7-17-18(12-14)28-11-3-10-27-17/h4-7,12-13,20H,1-3,8-11H2