[4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-propyl]carbamoyl]phenyl] 2-methyl-5-nitro-benzenesulfonate

Systemtic Name: [4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-propyl]carbamoyl]phenyl] 2-methyl-5-nitro-benzenesulfonate Openeye Name: [4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-propyl]carbamoyl]phenyl] 2-methyl-5-nitro-benzenesulfonate CAS Name: 2-methyl-5-nitrobenzenesulfonic acid [4-[[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-oxomethyl]phenyl] ester IUPAC Name: [4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoyl]phenyl] 2-methyl-5-nitrobenzenesulfonate Traditional Name: 2-methyl-5-nitro-benzenesulfonic acid [4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-propyl]carbamoyl]phenyl] ester Formula: C27H28N2O8S MolecularWeight: 540.58482

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)OC2=CC=C(C=C2)C(=O)NC(C3=CC4=C(C=C3)OCCCO4)C(C)C

Isomeric SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)OC2=CC=C(C=C2)C(=O)NC(C3=CC4=C(C=C3)OCCCO4)C(C)C

InChI

InChI=1S/C27H28N2O8S/c1-17(2)26(20-8-12-23-24(15-20)36-14-4-13-35-23)28-27(30)19-6-10-22(11-7-19)37-38(33,34)25-16-21(29(31)32)9-5-18(25)3/h5-12,15-17,26H,4,13-14H2,1-3H3,(H,28,30)