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

Systemtic Name: 3-[[7-chloranyl-1-(2-methoxy-4-nitro-phenyl)carbonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]propyl 4-methylbenzenesulfonate Openeye Name: 3-[[7-chloro-1-(2-methoxy-4-nitro-benzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]propyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 3-[[7-chloro-1-[(2-methoxy-4-nitrophenyl)-oxomethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]propyl ester IUPAC Name: 3-[[7-chloro-1-(2-methoxy-4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]propyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 3-[[7-chloro-1-(2-methoxy-4-nitro-benzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]propyl ester Formula: C28H29ClN2O8S MolecularWeight: 589.05646

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCCOC2CCCN(C3=C2C=C(C=C3)Cl)C(=O)C4=C(C=C(C=C4)[N+](=O)[O-])OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCCOC2CCCN(C3=C2C=C(C=C3)Cl)C(=O)C4=C(C=C(C=C4)[N+](=O)[O-])OC

InChI

InChI=1S/C28H29ClN2O8S/c1-19-6-10-22(11-7-19)40(35,36)39-16-4-15-38-26-5-3-14-30(25-13-8-20(29)17-24(25)26)28(32)23-12-9-21(31(33)34)18-27(23)37-2/h6-13,17-18,26H,3-5,14-16H2,1-2H3