Molecule ID: 3541

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

Description: The molecule is a member of the class of isoquinolines that is the sulfonamide obtained by formal condensation of the sulfo group of isoquinoline-5-sulfonic acid with the primary amino group of N(1)-[3-(4-bromophenyl)prop-2-en-1-yl]ethane-1,2-diamine. It has a role as an EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor. It is a member of isoquinolines, a sulfonamide, a member of bromobenzenes, an olefinic compound and a secondary amino compound. It is a conjugate base of a N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+).

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

SELFIES: [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/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

Molecular Properties:
- Polar Surface Area: 79.5 Ų
- LogP: 3.5