(5-chloranyl-2-methylsulfanyl-pyrimidin-4-yl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

Systemtic Name: (5-chloranyl-2-methylsulfanyl-pyrimidin-4-yl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone Openeye Name: (5-chloro-2-methylsulfanyl-pyrimidin-4-yl)-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]methanone CAS Name: [5-chloro-2-(methylthio)-4-pyrimidinyl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone IUPAC Name: (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone Traditional Name: [5-chloro-2-(methylthio)pyrimidin-4-yl]-(4-tosyl-1,4-diazepan-1-yl)methanone Formula: C18H21ClN4O3S2 MolecularWeight: 440.96734

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C(=O)C3=NC(=NC=C3Cl)SC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C(=O)C3=NC(=NC=C3Cl)SC

InChI

InChI=1S/C18H21ClN4O3S2/c1-13-4-6-14(7-5-13)28(25,26)23-9-3-8-22(10-11-23)17(24)16-15(19)12-20-18(21-16)27-2/h4-7,12H,3,8-11H2,1-2H3