(5R)-4-(4-methylphenyl)sulfonyl-5-propan-2-yl-5H-1,4-benzothiazepine-2,3-dicarbonitrile

Systemtic Name: (5R)-4-(4-methylphenyl)sulfonyl-5-propan-2-yl-5H-1,4-benzothiazepine-2,3-dicarbonitrile Openeye Name: (5R)-5-isopropyl-4-(p-tolylsulfonyl)-5H-1,4-benzothiazepine-2,3-dicarbonitrile CAS Name: (5R)-4-(4-methylphenyl)sulfonyl-5-propan-2-yl-5H-1,4-benzothiazepine-2,3-dicarbonitrile IUPAC Name: (5R)-4-(4-methylphenyl)sulfonyl-5-propan-2-yl-5H-1,4-benzothiazepine-2,3-dicarbonitrile Traditional Name: (5R)-5-isopropyl-4-tosyl-5H-1,4-benzothiazepine-2,3-dicarbonitrile Formula: C21H19N3O2S2 MolecularWeight: 409.52446

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2C(C3=CC=CC=C3SC(=C2C#N)C#N)C(C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2[C@@H](C3=CC=CC=C3SC(=C2C#N)C#N)C(C)C

InChI

InChI=1S/C21H19N3O2S2/c1-14(2)21-17-6-4-5-7-19(17)27-20(13-23)18(12-22)24(21)28(25,26)16-10-8-15(3)9-11-16/h4-11,14,21H,1-3H3/t21-/m1/s1