7-[(2,3-dimethyl-5-nitro-phenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid

Systemtic Name: 7-[(2,3-dimethyl-5-nitro-phenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid Openeye Name: 7-[(2,3-dimethyl-5-nitro-phenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid CAS Name: 7-[(2,3-dimethyl-5-nitrophenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepin-8-carboxylic acid IUPAC Name: 7-[(2,3-dimethyl-5-nitrophenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid Traditional Name: 7-[(2,3-dimethyl-5-nitro-phenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepin-8-carboxylic acid Formula: C18H18N2O8S MolecularWeight: 422.40912

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1C)S(=O)(=O)NC2=CC3=C(C=C2C(=O)O)OCCCO3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=CC(=C1C)S(=O)(=O)NC2=CC3=C(C=C2C(=O)O)OCCCO3)[N+](=O)[O-]

InChI

InChI=1S/C18H18N2O8S/c1-10-6-12(20(23)24)7-17(11(10)2)29(25,26)19-14-9-16-15(8-13(14)18(21)22)27-4-3-5-28-16/h6-9,19H,3-5H2,1-2H3,(H,21,22)