tert-butyl 4-[4-[(5-carbamothioyl-1-benzofuran-2-yl)methyl-methylsulfonyl-amino]phenyl]-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-[4-[(5-carbamothioyl-1-benzofuran-2-yl)methyl-methylsulfonyl-amino]phenyl]-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-[4-[(5-carbamothioylbenzofuran-2-yl)methyl-methylsulfonyl-amino]phenyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[4-[(5-carbamothioyl-2-benzofuranyl)methyl-methylsulfonylamino]phenyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[4-[(5-carbamothioyl-1-benzofuran-2-yl)methyl-methylsulfonylamino]phenyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[4-[mesyl-[(5-thiocarbamoylbenzofuran-2-yl)methyl]amino]phenyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C27H34N4O5S2 MolecularWeight: 558.71266

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CC1)C2=CC=C(C=C2)N(CC3=CC4=C(O3)C=CC(=C4)C(=S)N)S(=O)(=O)C

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CC1)C2=CC=C(C=C2)N(CC3=CC4=C(O3)C=CC(=C4)C(=S)N)S(=O)(=O)C

InChI

InChI=1S/C27H34N4O5S2/c1-27(2,3)36-26(32)30-13-5-12-29(14-15-30)21-7-9-22(10-8-21)31(38(4,33)34)18-23-17-20-16-19(25(28)37)6-11-24(20)35-23/h6-11,16-17H,5,12-15,18H2,1-4H3,(H2,28,37)