3-(2-diethylaminoethyl)-1-[4-(phenylsulfonyl)butyl]-1-propan-2-yl-urea hydrate

Systemtic Name: 3-(2-diethylaminoethyl)-1-[4-(phenylsulfonyl)butyl]-1-propan-2-yl-urea hydrate Openeye Name: 1-[4-(benzenesulfonyl)butyl]-3-(2-diethylaminoethyl)-1-isopropyl-urea hydrate CAS Name: 1-[4-(benzenesulfonyl)butyl]-3-(2-diethylaminoethyl)-1-propan-2-ylurea hydrate IUPAC Name: 1-[4-(benzenesulfonyl)butyl]-3-(2-diethylaminoethyl)-1-propan-2-ylurea hydrate Traditional Name: 1-(4-besylbutyl)-3-(2-diethylaminoethyl)-1-isopropyl-urea hydrate Formula: C20H37N3O4S MolecularWeight: 415.59048

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCNC(=O)N(CCCCS(=O)(=O)C1=CC=CC=C1)C(C)C.O

Isomeric SMILES

CCN(CC)CCNC(=O)N(CCCCS(=O)(=O)C1=CC=CC=C1)C(C)C.O

InChI

InChI=1S/C20H35N3O3S.H2O/c1-5-22(6-2)16-14-21-20(24)23(18(3)4)15-10-11-17-27(25,26)19-12-8-7-9-13-19;/h7-9,12-13,18H,5-6,10-11,14-17H2,1-4H3,(H,21,24);1H2