3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide

C23H17Cl2FN6O3S — CID 25226200

About 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide

3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide (PubChem CID 25226200) has the molecular formula C23H17Cl2FN6O3S and a molecular weight of 547.40 g/mol. Its IUPAC name is 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
• PubChem CID: 25226200
• Molecular Formula: C23H17Cl2FN6O3S
• Molecular Weight: 547.40 g/mol
• Exact Mass: 546.04
• IUPAC Name: 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
• SMILES: Cn1ccnc1CNS(=O)(=O)c1cc(Cl)c(Nc2nc3ccc(F)cc3c3c(=O)[nH]ccc23)c(Cl)c1
• InChI: InChI=1S/C23H17Cl2FN6O3S/c1-32-7-6-27-19(32)11-29-36(34,35)13-9-16(24)21(17(25)10-13)31-22-14-4-5-28-23(33)20(14)15-8-12(26)2-3-18(15)30-22/h2-10,29H,11H2,1H3,(H,28,33)(H,30,31)
• InChIKey: MKEFKNPIELZYOX-UHFFFAOYSA-N
• XLogP: 4.48
• 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	547.40
LogP ≤ 5	4.48
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 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?

The IUPAC name of 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide (CID 25226200) is 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide.

What is the SMILES notation for 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?

The canonical SMILES for 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide is Cn1ccnc1CNS(=O)(=O)c1cc(Cl)c(Nc2nc3ccc(F)cc3c3c(=O)[nH]ccc23)c(Cl)c1.

What is the InChIKey of 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?

The InChIKey is MKEFKNPIELZYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2FN6O3S/c1-32-7-6-27-19(32)11-29-36(34,35)13-9-16(24)21(17(25)10-13)31-22-14-4-5-28-23(33)20(14)15-8-12(26)2-3-18(15)30-22/h2-10,29H,11H2,1H3,(H,28,33)(H,30,31).

What are the key properties of 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide?

3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide has a molecular weight of 547.40 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 25226200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).