3-[3-(diethylamino)propyl]-1-[2-(phenylmethyl)sulfonylethyl]-1-propan-2-yl-urea; ethanedioate

Systemtic Name: 3-[3-(diethylamino)propyl]-1-[2-(phenylmethyl)sulfonylethyl]-1-propan-2-yl-urea; ethanedioate Openeye Name: 1-(2-benzylsulfonylethyl)-3-[3-(diethylamino)propyl]-1-isopropyl-urea; oxalate CAS Name: 3-[3-(diethylamino)propyl]-1-[2-(phenylmethyl)sulfonylethyl]-1-propan-2-ylurea; oxalate IUPAC Name: 1-(2-benzylsulfonylethyl)-3-[3-(diethylamino)propyl]-1-propan-2-ylurea; oxalate Traditional Name: 1-(2-benzylsulfonylethyl)-3-[3-(diethylamino)propyl]-1-isopropyl-urea; oxalate Formula: C22H35N3O7S-2 MolecularWeight: 485.5942

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCCNC(=O)N(CCS(=O)(=O)CC1=CC=CC=C1)C(C)C.C(=O)(C(=O)[O-])[O-]

Isomeric SMILES

CCN(CC)CCCNC(=O)N(CCS(=O)(=O)CC1=CC=CC=C1)C(C)C.C(=O)(C(=O)[O-])[O-]

InChI

InChI=1S/C20H35N3O3S.C2H2O4/c1-5-22(6-2)14-10-13-21-20(24)23(18(3)4)15-16-27(25,26)17-19-11-8-7-9-12-19;3-1(4)2(5)6/h7-9,11-12,18H,5-6,10,13-17H2,1-4H3,(H,21,24);(H,3,4)(H,5,6)/p-2