ethyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]carbothioylamino]benzoate

Systemtic Name: ethyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate CAS Name: 2-[[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate Traditional Name: 2-[[4-(4-mesylbenzyl)-1,4-diazepane-1-carbothioyl]amino]benzoic acid ethyl ester Formula: C23H29N3O4S2 MolecularWeight: 475.62406

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=CC=C1NC(=S)N2CCCN(CC2)CC3=CC=C(C=C3)S(=O)(=O)C

Isomeric SMILES

CCOC(=O)C1=CC=CC=C1NC(=S)N2CCCN(CC2)CC3=CC=C(C=C3)S(=O)(=O)C

InChI

InChI=1S/C23H29N3O4S2/c1-3-30-22(27)20-7-4-5-8-21(20)24-23(31)26-14-6-13-25(15-16-26)17-18-9-11-19(12-10-18)32(2,28)29/h4-5,7-12H,3,6,13-17H2,1-2H3,(H,24,31)