54620-98-3
5-OXO-1-(4-TOLUENESULFONYL)-2,3,4,5-TETRAHYDRO-1H-BENZO[B]AZEPINE-4-CARBOXYLIC ACID ETHYL ESTER
Name5-OXO-1-(4-TOLUENESULFONYL)-2,3,4,5-TETRAHYDRO-1H-BENZO[B]AZEPINE-4-CARBOXYLIC ACID ETHYL ESTER
1Identification
【Name】
5-OXO-1-(4-TOLUENESULFONYL)-2,3,4,5-TETRAHYDRO-1H-BENZO[B]AZEPINE-4-CARBOXYLIC ACID ETHYL ESTER
【CAS】
【MDL】
MFCD11973934
【English Synonyms】
【Formula】
C20 H21 N O5 S
【MolWeight】
387.454
【Inchi】
InChI=1S/C20H21NO5S/c1-3-26-20(23)17-12-13-21(18-7-5-4-6-16(18)19(17)22)27(24,25)15-10-8-14(2)9-11-15/h4-11,17H,3,12-13H2,1-2H3
【InChIKey】
InChIKey=UNODBEGRDZATSD-UHFFFAOYSA-N
【SMILES】
CCOC(=O)C1CCN(c2ccccc2C1=O)S(=O)(=O)c3ccc(cc3)C
【MOL File】
5-OXO-1-(4-TOLUENESU….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:6
XLogP3:3.0
Bulk/Fine:FB
3Material Safety Data Sheet(MSDS)
4CML File
5-OXO-1-(4-TOLUENESULFONYL)-2,3,4,5-TETRAHYDRO-1H-BENZO[B]AZEPINE-4-CARBOXYLIC ACID ETHYL ESTER.cml