[5-[[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]methyl]-2-methoxy-phenyl] 4-acetamidobenzenesulfonate

Systemtic Name: [5-[[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]methyl]-2-methoxy-phenyl] 4-acetamidobenzenesulfonate Openeye Name: [5-[[3,3-dimethylbutanoyl(tetrahydrofuran-2-ylmethyl)amino]methyl]-2-methoxy-phenyl] 4-acetamidobenzenesulfonate CAS Name: 4-acetamidobenzenesulfonic acid [5-[[(3,3-dimethyl-1-oxobutyl)-(2-oxolanylmethyl)amino]methyl]-2-methoxyphenyl] ester IUPAC Name: [5-[[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate Traditional Name: 4-acetamidobenzenesulfonic acid [5-[[3,3-dimethylbutanoyl(tetrahydrofurfuryl)amino]methyl]-2-methoxy-phenyl] ester Formula: C27H36N2O7S MolecularWeight: 532.64894

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=CC(=C2)CN(CC3CCCO3)C(=O)CC(C)(C)C)OC

Isomeric SMILES

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=CC(=C2)CN(CC3CCCO3)C(=O)CC(C)(C)C)OC

InChI

InChI=1S/C27H36N2O7S/c1-19(30)28-21-9-11-23(12-10-21)37(32,33)36-25-15-20(8-13-24(25)34-5)17-29(18-22-7-6-14-35-22)26(31)16-27(2,3)4/h8-13,15,22H,6-7,14,16-18H2,1-5H3,(H,28,30)