(E)-but-2-enedioic acid; N-(2-diethylaminoethyl)-4-(phenylsulfonyl)azepane-1-carboxamide

Systemtic Name: (E)-but-2-enedioic acid; N-(2-diethylaminoethyl)-4-(phenylsulfonyl)azepane-1-carboxamide Openeye Name: 4-(benzenesulfonyl)-N-(2-diethylaminoethyl)azepane-1-carboxamide; fumaric acid CAS Name: 4-(benzenesulfonyl)-N-(2-diethylaminoethyl)-1-azepanecarboxamide; (E)-2-butenedioic acid IUPAC Name: 4-(benzenesulfonyl)-N-(2-diethylaminoethyl)azepane-1-carboxamide; (E)-but-2-enedioic acid Traditional Name: 4-besyl-N-(2-diethylaminoethyl)azepane-1-carboxamide; fumaric acid Formula: C23H35N3O7S MolecularWeight: 497.6049

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCNC(=O)N1CCCC(CC1)S(=O)(=O)C2=CC=CC=C2.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCN(CC)CCNC(=O)N1CCCC(CC1)S(=O)(=O)C2=CC=CC=C2.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C19H31N3O3S.C4H4O4/c1-3-21(4-2)16-13-20-19(23)22-14-8-11-18(12-15-22)26(24,25)17-9-6-5-7-10-17;5-3(6)1-2-4(7)8/h5-7,9-10,18H,3-4,8,11-16H2,1-2H3,(H,20,23);1-2H,(H,5,6)(H,7,8)/b;2-1+