(E)-but-2-enedioic acid; 5-chloranyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonyl-aniline

Systemtic Name: (E)-but-2-enedioic acid; 5-chloranyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonyl-aniline Openeye Name: 5-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonyl-aniline; fumaric acid CAS Name: (E)-2-butenedioic acid; 5-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonylaniline IUPAC Name: (E)-but-2-enedioic acid; 5-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonylaniline Traditional Name: (5-chloro-2-mesyl-phenyl)-(2-imidazolin-2-ylmethyl)amine; fumaric acid Formula: C15H18ClN3O6S MolecularWeight: 403.83792

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=C(C=C(C=C1)Cl)NCC2=NCCN2.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CS(=O)(=O)C1=C(C=C(C=C1)Cl)NCC2=NCCN2.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C11H14ClN3O2S.C4H4O4/c1-18(16,17)10-3-2-8(12)6-9(10)15-7-11-13-4-5-14-11;5-3(6)1-2-4(7)8/h2-3,6,15H,4-5,7H2,1H3,(H,13,14);1-2H,(H,5,6)(H,7,8)/b;2-1+