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

Systemtic Name: 3-[[1-(4-azanyl-2-methoxy-phenyl)carbonyl-7-chloranyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl]oxy]propyl 4-methylbenzenesulfonate Openeye Name: 3-[[1-(4-amino-2-methoxy-benzoyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepin-2-yl]oxy]propyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 3-[[1-[(4-amino-2-methoxyphenyl)-oxomethyl]-7-chloro-2,3,4,5-tetrahydro-1-benzazepin-2-yl]oxy]propyl ester IUPAC Name: 3-[[1-(4-amino-2-methoxybenzoyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepin-2-yl]oxy]propyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 3-[[1-(4-amino-2-methoxy-benzoyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepin-2-yl]oxy]propyl ester Formula: C28H31ClN2O6S MolecularWeight: 559.07354

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCCOC2CCCC3=C(N2C(=O)C4=C(C=C(C=C4)N)OC)C=CC(=C3)Cl

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCCOC2CCCC3=C(N2C(=O)C4=C(C=C(C=C4)N)OC)C=CC(=C3)Cl

InChI

InChI=1S/C28H31ClN2O6S/c1-19-7-11-23(12-8-19)38(33,34)37-16-4-15-36-27-6-3-5-20-17-21(29)9-14-25(20)31(27)28(32)24-13-10-22(30)18-26(24)35-2/h7-14,17-18,27H,3-6,15-16,30H2,1-2H3