Ethyl 7-Chloro-5-oxo-1-toxyl-2,3,4,5,-tetrahydro-1H-benzo[b]azepine-4-carboxylate - CAS 1133419-00-7

Catalog:	BB065803
Product Name:	Ethyl 7-Chloro-5-oxo-1-toxyl-2,3,4,5,-tetrahydro-1H-benzo[b]azepine-4-carboxylate
CAS:	1133419-00-7
Synonyms:	7-Chloro-4-(ethoxycarbonyl)-5-oxo-N-(p-tolylsulfonyl)-2,3,4,5-tetrahydro-1H-1-benzazepine; 7-chloro-4-ethoxycarbonyl-5-oxo-N-p-toluenesufonyl-2,3,4,5-tetrahydro-1H-1-benzazepine; 1H-1-Benzazepine-4-carboxylic acid, 7-chloro-2,3,4,5-tetrahydro-1-[(4-methylphenyl)sulfonyl]-5-oxo-, ethyl ester; 7-Chloro-1-(4-methylbenzenesulfonyl)-5-oxo-2,3,4,5-tetrahydro-1H-benz[b]azepine-4-carboxylic acid ethyl; Ethyl 7-chloro-2,3,4,5-tetrahydro-1-[(4-methylphenyl)sulfonyl]-5-oxo-1H-1-benzazepine-4-carboxylate

Technical Data

IUPAC Name:	ethyl 7-chloro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate
Molecular Weight:	421.89
Molecular Formula:	C20H20ClNO5S
Canonical SMILES:	CCOC(=O)C1CCN(C2=C(C1=O)C=C(C=C2)Cl)S(=O)(=O)C3=CC=C(C=C3)C
InChI:	InChI=1S/C20H20ClNO5S/c1-3-27-20(24)16-10-11-22(18-9-6-14(21)12-17(18)19(16)23)28(25,26)15-7-4-13(2)5-8-15/h4-9,12,16H,3,10-11H2,1-2H3
InChI Key:	JCSQLIDJOVIORL-UHFFFAOYSA-N

Complexity:	683
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	421.0750716
Formal Charge:	0
Heavy Atom Count:	28
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	421.0750716
Rotatable Bond Count:	5
Topological Polar Surface Area:	89.1Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	3.9