cyanomethyl 3-butylsulfanyl-4-(phenylmethyl)-5-sulfamoyl-benzoate

Systemtic Name: cyanomethyl 3-butylsulfanyl-4-(phenylmethyl)-5-sulfamoyl-benzoate Openeye Name: cyanomethyl 4-benzyl-3-butylsulfanyl-5-sulfamoyl-benzoate CAS Name: 3-(butylthio)-4-(phenylmethyl)-5-sulfamoylbenzoic acid cyanomethyl ester IUPAC Name: cyanomethyl 4-benzyl-3-butylsulfanyl-5-sulfamoylbenzoate Traditional Name: 4-benzyl-3-(butylthio)-5-sulfamoyl-benzoic acid cyanomethyl ester Formula: C20H22N2O4S2 MolecularWeight: 418.52968

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Descriptors Computed from Structure

Canonical SMILES:

CCCCSC1=C(C(=CC(=C1)C(=O)OCC#N)S(=O)(=O)N)CC2=CC=CC=C2

Isomeric SMILES

CCCCSC1=C(C(=CC(=C1)C(=O)OCC#N)S(=O)(=O)N)CC2=CC=CC=C2

InChI

InChI=1S/C20H22N2O4S2/c1-2-3-11-27-18-13-16(20(23)26-10-9-21)14-19(28(22,24)25)17(18)12-15-7-5-4-6-8-15/h4-8,13-14H,2-3,10-12H2,1H3,(H2,22,24,25)