[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

C23H17BrFN3O6S — CID 2457826

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 2457826) has the molecular formula C23H17BrFN3O6S and a molecular weight of 562.37 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
• PubChem CID: 2457826
• Molecular Formula: C23H17BrFN3O6S
• Molecular Weight: 562.37 g/mol
• Exact Mass: 561.00
• IUPAC Name: [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
• SMILES: O=C(CSc1ncccc1C(=O)OCC(=O)Nc1ccc(Br)cc1F)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H17BrFN3O6S/c24-13-3-5-17(16(25)8-13)28-20(29)10-32-23(31)15-2-1-7-26-22(15)35-11-21(30)27-14-4-6-18-19(9-14)34-12-33-18/h1-9H,10-12H2,(H,27,30)(H,28,29)
• InChIKey: BEGROFTVGWKOIF-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 115.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.37
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?

The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 2457826) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?

The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is O=C(CSc1ncccc1C(=O)OCC(=O)Nc1ccc(Br)cc1F)Nc1ccc2c(c1)OCO2.

What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?

The InChIKey is BEGROFTVGWKOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrFN3O6S/c24-13-3-5-17(16(25)8-13)28-20(29)10-32-23(31)15-2-1-7-26-22(15)35-11-21(30)27-14-4-6-18-19(9-14)34-12-33-18/h1-9H,10-12H2,(H,27,30)(H,28,29).

What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 562.37 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2457826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).