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

Systemtic Name: 2-[7-chloranyl-1-(2-methyl-4-nitro-phenyl)carbonyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl]ethyl 4-methylbenzenesulfonate Openeye Name: 2-[7-chloro-1-(2-methyl-4-nitro-benzoyl)-2,3,4,5-tetrahydro-1-benzazepin-2-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-2-yl]ethyl ester IUPAC Name: 2-[7-chloro-1-(2-methyl-4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-2-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-2-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)OCCC2CCCC3=C(N2C(=O)C4=C(C=C(C=C4)[N+](=O)[O-])C)C=CC(=C3)Cl

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCC2CCCC3=C(N2C(=O)C4=C(C=C(C=C4)[N+](=O)[O-])C)C=CC(=C3)Cl

InChI

InChI=1S/C27H27ClN2O6S/c1-18-6-10-24(11-7-18)37(34,35)36-15-14-22-5-3-4-20-17-21(28)8-13-26(20)29(22)27(31)25-12-9-23(30(32)33)16-19(25)2/h6-13,16-17,22H,3-5,14-15H2,1-2H3