N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide

C21H16BrFN2O3S — CID 55757903

About N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide (PubChem CID 55757903) has the molecular formula C21H16BrFN2O3S and a molecular weight of 475.34 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
• PubChem CID: 55757903
• Molecular Formula: C21H16BrFN2O3S
• Molecular Weight: 475.34 g/mol
• Exact Mass: 474.00
• IUPAC Name: N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
• SMILES: O=C(Nc1cc2c(cc1Br)OCCO2)c1cccnc1SCc1ccc(F)cc1
• InChI: InChI=1S/C21H16BrFN2O3S/c22-16-10-18-19(28-9-8-27-18)11-17(16)25-20(26)15-2-1-7-24-21(15)29-12-13-3-5-14(23)6-4-13/h1-7,10-11H,8-9,12H2,(H,25,26)
• InChIKey: TYBWQGPFOSGZKN-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.34
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?

The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide (CID 55757903) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide.

What is the SMILES notation for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?

The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide is O=C(Nc1cc2c(cc1Br)OCCO2)c1cccnc1SCc1ccc(F)cc1.

What is the InChIKey of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?

The InChIKey is TYBWQGPFOSGZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN2O3S/c22-16-10-18-19(28-9-8-27-18)11-17(16)25-20(26)15-2-1-7-24-21(15)29-12-13-3-5-14(23)6-4-13/h1-7,10-11H,8-9,12H2,(H,25,26).

What are the key properties of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 475.34 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 55757903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).