5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide

C25H23FN6O3S — CID 25226386

About 5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide

5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide (PubChem CID 25226386) has the molecular formula C25H23FN6O3S and a molecular weight of 506.56 g/mol. Its IUPAC name is 5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
• PubChem CID: 25226386
• Molecular Formula: C25H23FN6O3S
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.15
• IUPAC Name: 5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
• SMILES: Cc1cc(C)c(S(=O)(=O)NCc2nccn2C)cc1Nc1nc2ccc(F)cc2c2c(=O)[nH]ccc12
• InChI: InChI=1S/C25H23FN6O3S/c1-14-10-15(2)21(36(34,35)29-13-22-27-8-9-32(22)3)12-20(14)31-24-17-6-7-28-25(33)23(17)18-11-16(26)4-5-19(18)30-24/h4-12,29H,13H2,1-3H3,(H,28,33)(H,30,31)
• InChIKey: AXYZETHNEBLLEU-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 121.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?

The IUPAC name of 5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide (CID 25226386) is 5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide.

What is the SMILES notation for 5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?

The canonical SMILES for 5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCc2nccn2C)cc1Nc1nc2ccc(F)cc2c2c(=O)[nH]ccc12.

What is the InChIKey of 5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?

The InChIKey is AXYZETHNEBLLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3S/c1-14-10-15(2)21(36(34,35)29-13-22-27-8-9-32(22)3)12-20(14)31-24-17-6-7-28-25(33)23(17)18-11-16(26)4-5-19(18)30-24/h4-12,29H,13H2,1-3H3,(H,28,33)(H,30,31).

What are the key properties of 5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?

5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide has a molecular weight of 506.56 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 25226386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).