Molecule ID: 21310926

IUPAC Name: 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-5-(diethylaminomethyl)-N-hydroxy-3-methylbenzamide

Description: The molecule is a hydroxamic acid that is N-hydroxy-3-methylbenzamide in which the the hydrogens at positions 2 and 5 have been replaced by benzyl[(4-methoxyphenyl)sulfonyl]amino and (diethylamino)methyl groups, respectively. It is a cell-permeable, potent, selective, and reversible inhibitor of matrix metallopeptidase-9 (MMP-9, EC 3.4.24.35). It has a role as an EC 3.4.24.35 (gelatinase B) inhibitor. It is a hydroxamic acid, a tertiary amino compound, a sulfonamide and an aromatic ether.

SMILES: CCN(CC)Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c(C(O)=NO)c1

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

InChI: InChI=1S/C27H33N3O5S/c1-5-29(6-2)18-22-16-20(3)26(25(17-22)27(31)28-32)30(19-21-10-8-7-9-11-21)36(33,34)24-14-12-23(35-4)13-15-24/h7-17,32H,5-6,18-19H2,1-4H3,(H,28,31)

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 3.8