[4-[[2-(dimethylamino)-2-thiophen-2-yl-ethyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate

Systemtic Name: [4-[[2-(dimethylamino)-2-thiophen-2-yl-ethyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate Openeye Name: [4-[[2-(dimethylamino)-2-(2-thienyl)ethyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid [4-[[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-oxomethyl]phenyl] ester IUPAC Name: [4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid [4-[[2-(dimethylamino)-2-(2-thienyl)ethyl]carbamoyl]phenyl] ester Formula: C21H21N3O6S2 MolecularWeight: 475.53794

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C(CNC(=O)C1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])C3=CC=CS3

Isomeric SMILES

CN(C)C(CNC(=O)C1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])C3=CC=CS3

InChI

InChI=1S/C21H21N3O6S2/c1-23(2)19(20-7-4-12-31-20)14-22-21(25)15-8-10-17(11-9-15)30-32(28,29)18-6-3-5-16(13-18)24(26)27/h3-13,19H,14H2,1-2H3,(H,22,25)