4-[2,5-dimethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanoyl]pyrrol-1-yl]benzenesulfonamide

Systemtic Name: 4-[2,5-dimethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanoyl]pyrrol-1-yl]benzenesulfonamide Openeye Name: 4-[2,5-dimethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]pyrrol-1-yl]benzenesulfonamide CAS Name: 4-[2,5-dimethyl-3-[1-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylthio)ethyl]-1-pyrrolyl]benzenesulfonamide IUPAC Name: 4-[2,5-dimethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]pyrrol-1-yl]benzenesulfonamide Traditional Name: 4-[2,5-dimethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazol[4,3-a]azepin-3-ylthio)acetyl]pyrrol-1-yl]benzenesulfonamide Formula: C21H25N5O3S2 MolecularWeight: 459.5849

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2=CC=C(C=C2)S(=O)(=O)N)C)C(=O)CSC3=NN=C4N3CCCCC4

Isomeric SMILES

CC1=CC(=C(N1C2=CC=C(C=C2)S(=O)(=O)N)C)C(=O)CSC3=NN=C4N3CCCCC4

InChI

InChI=1S/C21H25N5O3S2/c1-14-12-18(15(2)26(14)16-7-9-17(10-8-16)31(22,28)29)19(27)13-30-21-24-23-20-6-4-3-5-11-25(20)21/h7-10,12H,3-6,11,13H2,1-2H3,(H2,22,28,29)