2-[7-chloranyl-1-(2-methyl-4-nitro-phenyl)carbonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]ethyl 4-methylbenzenesulfonate

Systemtic Name: 2-[7-chloranyl-1-(2-methyl-4-nitro-phenyl)carbonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]ethyl 4-methylbenzenesulfonate Openeye Name: 2-[7-chloro-1-(2-methyl-4-nitro-benzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]ethyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 2-[7-chloro-1-[(2-methyl-4-nitrophenyl)-oxomethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]ethyl ester IUPAC Name: 2-[7-chloro-1-(2-methyl-4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]ethyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 2-[7-chloro-1-(2-methyl-4-nitro-benzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]ethyl ester Formula: C27H27ClN2O6S MolecularWeight: 543.03108

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCC2CCCN(C3=C2C=C(C=C3)Cl)C(=O)C4=C(C=C(C=C4)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCC2CCCN(C3=C2C=C(C=C3)Cl)C(=O)C4=C(C=C(C=C4)[N+](=O)[O-])C

InChI

InChI=1S/C27H27ClN2O6S/c1-18-5-9-23(10-6-18)37(34,35)36-15-13-20-4-3-14-29(26-12-7-21(28)17-25(20)26)27(31)24-11-8-22(30(32)33)16-19(24)2/h5-12,16-17,20H,3-4,13-15H2,1-2H3