N-(4-chloranyl-2,5-dimethoxy-phenyl)-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide

Systemtic Name: N-(4-chloranyl-2,5-dimethoxy-phenyl)-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide Openeye Name: N-(4-chloro-2,5-dimethoxy-phenyl)-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide CAS Name: N-(4-chloro-2,5-dimethoxyphenyl)-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide IUPAC Name: N-(4-chloro-2,5-dimethoxyphenyl)-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide Traditional Name: N-(4-chloro-2,5-dimethoxy-phenyl)-4-(4-mesylbenzyl)-1,4-diazepane-1-carbothioamide Formula: C22H28ClN3O4S2 MolecularWeight: 498.05842

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1NC(=S)N2CCCN(CC2)CC3=CC=C(C=C3)S(=O)(=O)C)OC)Cl

Isomeric SMILES

COC1=CC(=C(C=C1NC(=S)N2CCCN(CC2)CC3=CC=C(C=C3)S(=O)(=O)C)OC)Cl

InChI

InChI=1S/C22H28ClN3O4S2/c1-29-20-14-19(21(30-2)13-18(20)23)24-22(31)26-10-4-9-25(11-12-26)15-16-5-7-17(8-6-16)32(3,27)28/h5-8,13-14H,4,9-12,15H2,1-3H3,(H,24,31)