(7-chloranyl-3-deuterio-2-oxidanylidene-5-phenyl-1H-1,4-benzodiazepin-3-yl)methyl 4-methylbenzenesulfonate

Systemtic Name: (7-chloranyl-3-deuterio-2-oxidanylidene-5-phenyl-1H-1,4-benzodiazepin-3-yl)methyl 4-methylbenzenesulfonate Openeye Name: (7-chloro-3-deuterio-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid (7-chloro-3-deuterio-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)methyl ester IUPAC Name: (7-chloro-3-deuterio-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid (7-chloro-3-deuterio-2-keto-5-phenyl-1H-1,4-benzodiazepin-3-yl)methyl ester Formula: C23H19ClN2O4S MolecularWeight: 455.932122

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC2C(=O)NC3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4

Isomeric SMILES

[2H]C1(C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3)COS(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C23H19ClN2O4S/c1-15-7-10-18(11-8-15)31(28,29)30-14-21-23(27)26-20-12-9-17(24)13-19(20)22(25-21)16-5-3-2-4-6-16/h2-13,21H,14H2,1H3,(H,26,27)/i21D