1-[3-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-(2-methylphenyl)-3-oxidanylidene-propyl]urea

Systemtic Name: 1-[3-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-(2-methylphenyl)-3-oxidanylidene-propyl]urea Openeye Name: [3-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-(o-tolyl)-3-oxo-propyl]urea CAS Name: [3-[4-(1-azepanylsulfonyl)-1-piperazinyl]-1-(2-methylphenyl)-3-oxopropyl]urea IUPAC Name: [3-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-1-(2-methylphenyl)-3-oxopropyl]urea Traditional Name: [3-[4-(azepan-1-ylsulfonyl)piperazino]-3-keto-1-(o-tolyl)propyl]urea Formula: C21H33N5O4S MolecularWeight: 451.58282

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C(CC(=O)N2CCN(CC2)S(=O)(=O)N3CCCCCC3)NC(=O)N

Isomeric SMILES

CC1=CC=CC=C1C(CC(=O)N2CCN(CC2)S(=O)(=O)N3CCCCCC3)NC(=O)N

InChI

InChI=1S/C21H33N5O4S/c1-17-8-4-5-9-18(17)19(23-21(22)28)16-20(27)24-12-14-26(15-13-24)31(29,30)25-10-6-2-3-7-11-25/h4-5,8-9,19H,2-3,6-7,10-16H2,1H3,(H3,22,23,28)