3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2-bromo-4,6-difluorophenyl)propanamide

C21H13BrF5N3O5S — CID 5074730

About 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2-bromo-4,6-difluorophenyl)propanamide

3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2-bromo-4,6-difluorophenyl)propanamide (PubChem CID 5074730) has the molecular formula C21H13BrF5N3O5S and a molecular weight of 594.31 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2-bromo-4,6-difluorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2-bromo-4,6-difluorophenyl)propanamide
• PubChem CID: 5074730
• Molecular Formula: C21H13BrF5N3O5S
• Molecular Weight: 594.31 g/mol
• Exact Mass: 592.97
• IUPAC Name: 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2-bromo-4,6-difluorophenyl)propanamide
• SMILES: O=C(CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)Nc1c(F)cc(F)cc1Br
• InChI: InChI=1S/C21H13BrF5N3O5S/c22-12-6-11(23)7-13(24)19(12)30-18(31)3-4-36(32,33)20-28-14(8-17(29-20)21(25,26)27)10-1-2-15-16(5-10)35-9-34-15/h1-2,5-8H,3-4,9H2,(H,30,31)
• InChIKey: LIJZCUCOTRMGJB-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 107.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.31
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2-bromo-4,6-difluorophenyl)propanamide?

The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2-bromo-4,6-difluorophenyl)propanamide (CID 5074730) is 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2-bromo-4,6-difluorophenyl)propanamide.

What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2-bromo-4,6-difluorophenyl)propanamide?

The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2-bromo-4,6-difluorophenyl)propanamide is O=C(CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)Nc1c(F)cc(F)cc1Br.

What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2-bromo-4,6-difluorophenyl)propanamide?

The InChIKey is LIJZCUCOTRMGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF5N3O5S/c22-12-6-11(23)7-13(24)19(12)30-18(31)3-4-36(32,33)20-28-14(8-17(29-20)21(25,26)27)10-1-2-15-16(5-10)35-9-34-15/h1-2,5-8H,3-4,9H2,(H,30,31).

What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2-bromo-4,6-difluorophenyl)propanamide?

3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2-bromo-4,6-difluorophenyl)propanamide has a molecular weight of 594.31 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2-bromo-4,6-difluorophenyl)propanamide is sourced from PubChem (CID 5074730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).