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

C21H15BrF3N3O6S — CID 1258561

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

3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-bromo-2-hydroxyphenyl)propanamide (PubChem CID 1258561) has the molecular formula C21H15BrF3N3O6S and a molecular weight of 574.33 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-bromo-2-hydroxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-bromo-2-hydroxyphenyl)propanamide
• PubChem CID: 1258561
• Molecular Formula: C21H15BrF3N3O6S
• Molecular Weight: 574.33 g/mol
• Exact Mass: 572.98
• IUPAC Name: 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-bromo-2-hydroxyphenyl)propanamide
• SMILES: O=C(CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)Nc1cc(Br)ccc1O
• InChI: InChI=1S/C21H15BrF3N3O6S/c22-12-2-3-15(29)14(8-12)26-19(30)5-6-35(31,32)20-27-13(9-18(28-20)21(23,24)25)11-1-4-16-17(7-11)34-10-33-16/h1-4,7-9,29H,5-6,10H2,(H,26,30)
• InChIKey: KPTKMPYAGQOAMC-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 127.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.33
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-bromo-2-hydroxyphenyl)propanamide (CID 1258561) is 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-bromo-2-hydroxyphenyl)propanamide.

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

The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-bromo-2-hydroxyphenyl)propanamide is O=C(CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)Nc1cc(Br)ccc1O.

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

The InChIKey is KPTKMPYAGQOAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF3N3O6S/c22-12-2-3-15(29)14(8-12)26-19(30)5-6-35(31,32)20-27-13(9-18(28-20)21(23,24)25)11-1-4-16-17(7-11)34-10-33-16/h1-4,7-9,29H,5-6,10H2,(H,26,30).

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

3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-bromo-2-hydroxyphenyl)propanamide has a molecular weight of 574.33 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-(5-bromo-2-hydroxyphenyl)propanamide is sourced from PubChem (CID 1258561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).