(E)-but-2-enedioate; 3-(2-diethylaminoethyl)-1-ethyl-1-[2-(phenylsulfonyl)ethyl]urea

Systemtic Name: (E)-but-2-enedioate; 3-(2-diethylaminoethyl)-1-ethyl-1-[2-(phenylsulfonyl)ethyl]urea Openeye Name: 1-[2-(benzenesulfonyl)ethyl]-3-(2-diethylaminoethyl)-1-ethyl-urea; (E)-but-2-enedioate CAS Name: 1-[2-(benzenesulfonyl)ethyl]-3-(2-diethylaminoethyl)-1-ethylurea; (E)-2-butenedioate IUPAC Name: 1-[2-(benzenesulfonyl)ethyl]-3-(2-diethylaminoethyl)-1-ethylurea; (E)-but-2-enedioate Traditional Name: 1-(2-besylethyl)-3-(2-diethylaminoethyl)-1-ethyl-urea fumarate Formula: C21H31N3O7S-2 MolecularWeight: 469.55174

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCNC(=O)N(CC)CCS(=O)(=O)C1=CC=CC=C1.C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

CCN(CC)CCNC(=O)N(CC)CCS(=O)(=O)C1=CC=CC=C1.C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/C17H29N3O3S.C4H4O4/c1-4-19(5-2)13-12-18-17(21)20(6-3)14-15-24(22,23)16-10-8-7-9-11-16;5-3(6)1-2-4(7)8/h7-11H,4-6,12-15H2,1-3H3,(H,18,21);1-2H,(H,5,6)(H,7,8)/p-2/b;2-1+