3-(2-diethylaminoethyl)-1-[5-(phenylsulfonyl)pentyl]-1-propan-2-yl-urea hydrate

Systemtic Name: 3-(2-diethylaminoethyl)-1-[5-(phenylsulfonyl)pentyl]-1-propan-2-yl-urea hydrate Openeye Name: 1-[5-(benzenesulfonyl)pentyl]-3-(2-diethylaminoethyl)-1-isopropyl-urea hydrate CAS Name: 1-[5-(benzenesulfonyl)pentyl]-3-(2-diethylaminoethyl)-1-propan-2-ylurea hydrate IUPAC Name: 1-[5-(benzenesulfonyl)pentyl]-3-(2-diethylaminoethyl)-1-propan-2-ylurea hydrate Traditional Name: 1-(5-besylpentyl)-3-(2-diethylaminoethyl)-1-isopropyl-urea hydrate Formula: C21H39N3O4S MolecularWeight: 429.61706

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H37N3O3S.H2O/c1-5-23(6-2)17-15-22-21(25)24(19(3)4)16-11-8-12-18-28(26,27)20-13-9-7-10-14-20;/h7,9-10,13-14,19H,5-6,8,11-12,15-18H2,1-4H3,(H,22,25);1H2