(phenylmethyl) 2-[4-[(4-sulfamoylphenyl)carbamothioyl]-1,4-diazepan-1-yl]ethanoate

Systemtic Name: (phenylmethyl) 2-[4-[(4-sulfamoylphenyl)carbamothioyl]-1,4-diazepan-1-yl]ethanoate Openeye Name: benzyl 2-[4-[(4-sulfamoylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate CAS Name: 2-[4-[(4-sulfamoylanilino)-sulfanylidenemethyl]-1,4-diazepan-1-yl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[4-[(4-sulfamoylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate Traditional Name: 2-[4-[(4-sulfamoylphenyl)thiocarbamoyl]-1,4-diazepan-1-yl]acetic acid benzyl ester Formula: C21H26N4O4S2 MolecularWeight: 462.58554

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=S)NC2=CC=C(C=C2)S(=O)(=O)N)CC(=O)OCC3=CC=CC=C3

Isomeric SMILES

C1CN(CCN(C1)C(=S)NC2=CC=C(C=C2)S(=O)(=O)N)CC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C21H26N4O4S2/c22-31(27,28)19-9-7-18(8-10-19)23-21(30)25-12-4-11-24(13-14-25)15-20(26)29-16-17-5-2-1-3-6-17/h1-3,5-10H,4,11-16H2,(H,23,30)(H2,22,27,28)