2-(4-bromo-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxybenzamide

C21H18BrF4N5O4S — CID 156808833

About 2-(4-bromo-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxybenzamide

2-(4-bromo-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxybenzamide (PubChem CID 156808833) has the molecular formula C21H18BrF4N5O4S and a molecular weight of 592.37 g/mol. Its IUPAC name is 2-(4-bromo-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxybenzamide.

Molecular Properties

• Compound Name: 2-(4-bromo-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxybenzamide
• PubChem CID: 156808833
• Molecular Formula: C21H18BrF4N5O4S
• Molecular Weight: 592.37 g/mol
• Exact Mass: 591.02
• IUPAC Name: 2-(4-bromo-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxybenzamide
• SMILES: CNS(=O)(=O)Nc1nccc(Cc2cc(C(=O)NOC)c(Nc3ccc(Br)cc3F)c(F)c2F)c1F
• InChI: InChI=1S/C21H18BrF4N5O4S/c1-27-36(33,34)31-20-17(25)10(5-6-28-20)7-11-8-13(21(32)30-35-2)19(18(26)16(11)24)29-15-4-3-12(22)9-14(15)23/h3-6,8-9,27,29H,7H2,1-2H3,(H,28,31)(H,30,32)
• InChIKey: LTRIGNNYJQRLEJ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 121.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.37
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxybenzamide?

The IUPAC name of 2-(4-bromo-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxybenzamide (CID 156808833) is 2-(4-bromo-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxybenzamide.

What is the SMILES notation for 2-(4-bromo-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxybenzamide?

The canonical SMILES for 2-(4-bromo-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxybenzamide is CNS(=O)(=O)Nc1nccc(Cc2cc(C(=O)NOC)c(Nc3ccc(Br)cc3F)c(F)c2F)c1F.

What is the InChIKey of 2-(4-bromo-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxybenzamide?

The InChIKey is LTRIGNNYJQRLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF4N5O4S/c1-27-36(33,34)31-20-17(25)10(5-6-28-20)7-11-8-13(21(32)30-35-2)19(18(26)16(11)24)29-15-4-3-12(22)9-14(15)23/h3-6,8-9,27,29H,7H2,1-2H3,(H,28,31)(H,30,32).

What are the key properties of 2-(4-bromo-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxybenzamide?

2-(4-bromo-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxybenzamide has a molecular weight of 592.37 g/mol, XLogP of 3.90, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methoxybenzamide is sourced from PubChem (CID 156808833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).