2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone

Systemtic Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone Openeye Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]ethanone CAS Name: 2-(1,3-benzoxazol-2-ylthio)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone IUPAC Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone Traditional Name: 2-(1,3-benzoxazol-2-ylthio)-1-(4-tosyl-1,4-diazepan-1-yl)ethanone Formula: C21H23N3O4S2 MolecularWeight: 445.55502

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C(=O)CSC3=NC4=CC=CC=C4O3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C(=O)CSC3=NC4=CC=CC=C4O3

InChI

InChI=1S/C21H23N3O4S2/c1-16-7-9-17(10-8-16)30(26,27)24-12-4-11-23(13-14-24)20(25)15-29-21-22-18-5-2-3-6-19(18)28-21/h2-3,5-10H,4,11-15H2,1H3