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

Systemtic Name: 2-[1-(4-azanyl-2-methyl-phenyl)carbonyl-7-chloranyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]ethyl 4-methylbenzenesulfonate Openeye Name: 2-[1-(4-amino-2-methyl-benzoyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]ethyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 2-[1-[(4-amino-2-methylphenyl)-oxomethyl]-7-chloro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]ethyl ester IUPAC Name: 2-[1-(4-amino-2-methylbenzoyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]ethyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 2-[1-(4-amino-2-methyl-benzoyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepin-5-yl]ethyl ester Formula: C27H29ClN2O4S MolecularWeight: 513.04816

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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)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)C

InChI

InChI=1S/C27H29ClN2O4S/c1-18-5-9-23(10-6-18)35(32,33)34-15-13-20-4-3-14-30(26-12-7-21(28)17-25(20)26)27(31)24-11-8-22(29)16-19(24)2/h5-12,16-17,20H,3-4,13-15,29H2,1-2H3