[7-chloranyl-1-(cyclopropylmethyl)-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl] 4-methylbenzenesulfonate

Systemtic Name: [7-chloranyl-1-(cyclopropylmethyl)-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl] 4-methylbenzenesulfonate Openeye Name: [7-chloro-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [7-chloro-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] ester IUPAC Name: [7-chloro-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [7-chloro-1-(cyclopropylmethyl)-2-keto-5-phenyl-3H-1,4-benzodiazepin-3-yl] ester Formula: C26H23ClN2O4S MolecularWeight: 494.98982

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2C(=O)N(C3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4)CC5CC5

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2C(=O)N(C3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4)CC5CC5

InChI

InChI=1S/C26H23ClN2O4S/c1-17-7-12-21(13-8-17)34(31,32)33-25-26(30)29(16-18-9-10-18)23-14-11-20(27)15-22(23)24(28-25)19-5-3-2-4-6-19/h2-8,11-15,18,25H,9-10,16H2,1H3