(2,6-dimethoxy-4-pyrrolidin-1-ylcarbothioyl-phenyl) 4-acetamidobenzenesulfonate

Systemtic Name: (2,6-dimethoxy-4-pyrrolidin-1-ylcarbothioyl-phenyl) 4-acetamidobenzenesulfonate Openeye Name: [2,6-dimethoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 4-acetamidobenzenesulfonate CAS Name: 4-acetamidobenzenesulfonic acid [2,6-dimethoxy-4-[1-pyrrolidinyl(sulfanylidene)methyl]phenyl] ester IUPAC Name: [2,6-dimethoxy-4-(pyrrolidine-1-carbothioyl)phenyl] 4-acetamidobenzenesulfonate Traditional Name: 4-acetamidobenzenesulfonic acid [2,6-dimethoxy-4-(pyrrolidine-1-carbothioyl)phenyl] ester Formula: C21H24N2O6S2 MolecularWeight: 464.55506

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2OC)C(=S)N3CCCC3)OC

Isomeric SMILES

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2OC)C(=S)N3CCCC3)OC

InChI

InChI=1S/C21H24N2O6S2/c1-14(24)22-16-6-8-17(9-7-16)31(25,26)29-20-18(27-2)12-15(13-19(20)28-3)21(30)23-10-4-5-11-23/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,22,24)