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

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

InChI

InChI=1S/C27H29ClN2O4S/c1-18-6-10-24(11-7-18)35(32,33)34-15-14-23-5-3-4-20-17-21(28)8-13-26(20)30(23)27(31)25-12-9-22(29)16-19(25)2/h6-13,16-17,23H,3-5,14-15,29H2,1-2H3