2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone

Systemtic Name: 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone Openeye Name: 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]ethanone CAS Name: 2-[(3-chlorophenyl)methylthio]-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone IUPAC Name: 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone Traditional Name: 2-[(3-chlorobenzyl)thio]-1-(4-tosyl-1,4-diazepan-1-yl)ethanone Formula: C21H25ClN2O3S2 MolecularWeight: 453.0178

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C(=O)CSCC3=CC(=CC=C3)Cl

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C(=O)CSCC3=CC(=CC=C3)Cl

InChI

InChI=1S/C21H25ClN2O3S2/c1-17-6-8-20(9-7-17)29(26,27)24-11-3-10-23(12-13-24)21(25)16-28-15-18-4-2-5-19(22)14-18/h2,4-9,14H,3,10-13,15-16H2,1H3