2,3-bis(oxidanyl)-2,3-bis(phenylcarbonyl)butanedioic acid; 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl-ethyl-amino]methyl]-N,N-dimethyl-piperidine-1-sulfonamide

Systemtic Name: 2,3-bis(oxidanyl)-2,3-bis(phenylcarbonyl)butanedioic acid; 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl-ethyl-amino]methyl]-N,N-dimethyl-piperidine-1-sulfonamide Openeye Name: 2,3-dibenzoyl-2,3-dihydroxy-butanedioic acid; 4-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-ethyl]-ethyl-amino]methyl]-N,N-dimethyl-piperidine-1-sulfonamide CAS Name: 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid; 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl-ethylamino]methyl]-N,N-dimethyl-1-piperidinesulfonamide IUPAC Name: 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid; 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl-ethylamino]methyl]-N,N-dimethylpiperidine-1-sulfonamide Traditional Name: 2,3-dibenzoyl-2,3-dihydroxy-succinic acid; 4-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-ethyl]-ethyl-amino]methyl]-N,N-dimethyl-piperidine-1-sulfonamide Formula: C39H49N3O12S MolecularWeight: 783.88426

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC1CCN(CC1)S(=O)(=O)N(C)C)C(C)CC2=CC3=C(C=C2)OCCO3.C1=CC=C(C=C1)C(=O)C(C(=O)O)(C(C(=O)C2=CC=CC=C2)(C(=O)O)O)O

Isomeric SMILES

CCN(CC1CCN(CC1)S(=O)(=O)N(C)C)C(C)CC2=CC3=C(C=C2)OCCO3.C1=CC=C(C=C1)C(=O)C(C(=O)O)(C(C(=O)C2=CC=CC=C2)(C(=O)O)O)O

InChI

InChI=1S/C21H35N3O4S.C18H14O8/c1-5-23(16-18-8-10-24(11-9-18)29(25,26)22(3)4)17(2)14-19-6-7-20-21(15-19)28-13-12-27-20;19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12/h6-7,15,17-18H,5,8-14,16H2,1-4H3;1-10,25-26H,(H,21,22)(H,23,24)