5-bromo-6-chloro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]pyridine-3-sulfonamide

C24H18BrClFN3O5S2 — CID 58541285

About 5-bromo-6-chloro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]pyridine-3-sulfonamide

5-bromo-6-chloro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]pyridine-3-sulfonamide (PubChem CID 58541285) has the molecular formula C24H18BrClFN3O5S2 and a molecular weight of 626.91 g/mol. Its IUPAC name is 5-bromo-6-chloro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 5-bromo-6-chloro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]pyridine-3-sulfonamide
• PubChem CID: 58541285
• Molecular Formula: C24H18BrClFN3O5S2
• Molecular Weight: 626.91 g/mol
• Exact Mass: 624.95
• IUPAC Name: 5-bromo-6-chloro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]pyridine-3-sulfonamide
• SMILES: COc1cccc(F)c1Oc1ccc(NS(=O)(=O)c2cnc(Cl)c(Br)c2)cc1CC(=O)Cc1nccs1
• InChI: InChI=1S/C24H18BrClFN3O5S2/c1-34-21-4-2-3-19(27)23(21)35-20-6-5-15(9-14(20)10-16(31)11-22-28-7-8-36-22)30-37(32,33)17-12-18(25)24(26)29-13-17/h2-9,12-13,30H,10-11H2,1H3
• InChIKey: FDXRZKDSIMVDBW-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 107.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.91
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]pyridine-3-sulfonamide?

The IUPAC name of 5-bromo-6-chloro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]pyridine-3-sulfonamide (CID 58541285) is 5-bromo-6-chloro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]pyridine-3-sulfonamide.

What is the SMILES notation for 5-bromo-6-chloro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]pyridine-3-sulfonamide?

The canonical SMILES for 5-bromo-6-chloro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]pyridine-3-sulfonamide is COc1cccc(F)c1Oc1ccc(NS(=O)(=O)c2cnc(Cl)c(Br)c2)cc1CC(=O)Cc1nccs1.

What is the InChIKey of 5-bromo-6-chloro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]pyridine-3-sulfonamide?

The InChIKey is FDXRZKDSIMVDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrClFN3O5S2/c1-34-21-4-2-3-19(27)23(21)35-20-6-5-15(9-14(20)10-16(31)11-22-28-7-8-36-22)30-37(32,33)17-12-18(25)24(26)29-13-17/h2-9,12-13,30H,10-11H2,1H3.

What are the key properties of 5-bromo-6-chloro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]pyridine-3-sulfonamide?

5-bromo-6-chloro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]pyridine-3-sulfonamide has a molecular weight of 626.91 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-6-chloro-N-[4-(2-fluoro-6-methoxyphenoxy)-3-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phenyl]pyridine-3-sulfonamide is sourced from PubChem (CID 58541285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).