Molecule ID: 2733490

IUPAC Name: N-[2-[3-(4-bromophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide;dihydrochloride

Description: The molecule is a hydrochloride salt prepared from N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide and two equivalents of hydrogen chloride. It has a role as an EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor. It contains a N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+).

SMILES: Cl.Cl.O=S(=O)(NCCNCC=Cc1ccc(Br)cc1)c1cccc2cnccc12

SELFIES: [Cl].[Cl].[O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][N][C][C][N][C][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]

InChI: InChI=1S/C20H20BrN3O2S.2ClH/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20;;/h1-10,12,15,22,24H,11,13-14H2;2*1H

Molecular Properties:
- Polar Surface Area: 79.5 Ų
- LogP: nan