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

C23H17Cl2FN6O3S — CID 68668241

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

3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide (PubChem CID 68668241) 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-(1H-imidazol-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide
• PubChem CID: 68668241
• 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-(1H-imidazol-2-yl)ethyl]benzenesulfonamide
• SMILES: CC(NS(=O)(=O)c1cc(Cl)c(Nc2nc3ccc(F)cc3c3c(=O)[nH]ccc23)c(Cl)c1)c1ncc[nH]1
• InChI: InChI=1S/C23H17Cl2FN6O3S/c1-11(21-27-6-7-28-21)32-36(34,35)13-9-16(24)20(17(25)10-13)31-22-14-4-5-29-23(33)19(14)15-8-12(26)2-3-18(15)30-22/h2-11,32H,1H3,(H,27,28)(H,29,33)(H,30,31)
• InChIKey: UOQCTPOSHHRUOF-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 132.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.40
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-(1H-imidazol-2-yl)ethyl]benzenesulfonamide?

The IUPAC name of 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide (CID 68668241) is 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[1-(1H-imidazol-2-yl)ethyl]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-(1H-imidazol-2-yl)ethyl]benzenesulfonamide?

The canonical SMILES for 3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1cc(Cl)c(Nc2nc3ccc(F)cc3c3c(=O)[nH]ccc23)c(Cl)c1)c1ncc[nH]1.

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

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

3,5-dichloro-4-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide has a molecular weight of 547.40 g/mol, XLogP of 5.03, 6 rotatable bonds, 4 hydrogen bond donors, and 6 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-(1H-imidazol-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 68668241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).