3-[[(E)-dimethylamino(pyrrol-2-ylidene)methyl]sulfamoyl]-4-(phenylmethyl)benzoic acid

Systemtic Name: 3-[[(E)-dimethylamino(pyrrol-2-ylidene)methyl]sulfamoyl]-4-(phenylmethyl)benzoic acid Openeye Name: 4-benzyl-3-[[(E)-dimethylamino(pyrrol-2-ylidene)methyl]sulfamoyl]benzoic acid CAS Name: 3-[[(E)-dimethylamino(2-pyrrolylidene)methyl]sulfamoyl]-4-(phenylmethyl)benzoic acid IUPAC Name: 4-benzyl-3-[[(E)-dimethylamino(pyrrol-2-ylidene)methyl]sulfamoyl]benzoic acid Traditional Name: 4-benzyl-3-[[(E)-dimethylamino(pyrrol-2-ylidene)methyl]sulfamoyl]benzoic acid Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C(=C1C=CC=N1)NS(=O)(=O)C2=C(C=CC(=C2)C(=O)O)CC3=CC=CC=C3

Isomeric SMILES

CN(C)/C(=C\1/C=CC=N1)/NS(=O)(=O)C2=C(C=CC(=C2)C(=O)O)CC3=CC=CC=C3

InChI

InChI=1S/C21H21N3O4S/c1-24(2)20(18-9-6-12-22-18)23-29(27,28)19-14-17(21(25)26)11-10-16(19)13-15-7-4-3-5-8-15/h3-12,14,23H,13H2,1-2H3,(H,25,26)/b20-18-