Molecule ID: 1893730

IUPAC Name: N-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-4-methylbenzenesulfonamide

Description: The molecule is a sulfonamide that is the N-4-toluenesulfonyl (N-tosyl) derivative of N-(2,1,3-benzothiadiazol-5-yl)quinoxaline-2,3-diamine. A selective PI3K inhibitor used in cancer treatment. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a sulfonamide, a quinoxaline derivative, a benzothiadiazole and an aromatic amine.

SMILES: Cc1ccc(S(=O)(=O)N=c2[nH]c3ccccc3nc2Nc2ccc3nsnc3c2)cc1

SELFIES: [C][C][=C][C][=C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][=C][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][=C]

InChI: InChI=1S/C21H16N6O2S2/c1-13-6-9-15(10-7-13)31(28,29)27-21-20(23-16-4-2-3-5-17(16)24-21)22-14-8-11-18-19(12-14)26-30-25-18/h2-12H,1H3,(H,22,23)(H,24,27)

Molecular Properties:
- Polar Surface Area: 146.0 Ų
- LogP: 4.2