N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(hydroxymethyl)phenyl]boronic acid

C42H42BBrN8O12S2 — CID 158222242

About N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(hydroxymethyl)phenyl]boronic acid

N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(hydroxymethyl)phenyl]boronic acid (PubChem CID 158222242) has the molecular formula C42H42BBrN8O12S2 and a molecular weight of 1005.69 g/mol. Its IUPAC name is N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(hydroxymethyl)phenyl]boronic acid.

Molecular Properties

• Compound Name: N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(hydroxymethyl)phenyl]boronic acid
• PubChem CID: 158222242
• Molecular Formula: C42H42BBrN8O12S2
• Molecular Weight: 1005.69 g/mol
• Exact Mass: 1004.16
• IUPAC Name: N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(hydroxymethyl)phenyl]boronic acid
• SMILES: CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(CO)cc3)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1.OCc1ccc(B(O)O)cc1
• InChI: InChI=1S/C21H20N4O5S.C14H13BrN4O4S.C7H9BO3/c1-13(27)25-31(29,30)17-8-4-14(5-9-17)10-19(28)20-21(22)23-11-18(24-20)16-6-2-15(12-26)3-7-16;1-8(20)19-24(22,23)10-4-2-9(3-5-10)6-11(21)13-14(16)17-7-12(15)18-13;9-5-6-1-3-7(4-2-6)8(10)11/h2-9,11,26H,10,12H2,1H3,(H2,22,23)(H,25,27);2-5,7H,6H2,1H3,(H2,16,17)(H,19,20);1-4,9-11H,5H2
• InChIKey: GDJLLODSRPMIRL-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 345.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.69
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(hydroxymethyl)phenyl]boronic acid?

The IUPAC name of N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(hydroxymethyl)phenyl]boronic acid (CID 158222242) is N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(hydroxymethyl)phenyl]boronic acid.

What is the SMILES notation for N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(hydroxymethyl)phenyl]boronic acid?

The canonical SMILES for N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(hydroxymethyl)phenyl]boronic acid is CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(CO)cc3)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1.OCc1ccc(B(O)O)cc1.

What is the InChIKey of N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(hydroxymethyl)phenyl]boronic acid?

The InChIKey is GDJLLODSRPMIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S.C14H13BrN4O4S.C7H9BO3/c1-13(27)25-31(29,30)17-8-4-14(5-9-17)10-19(28)20-21(22)23-11-18(24-20)16-6-2-15(12-26)3-7-16;1-8(20)19-24(22,23)10-4-2-9(3-5-10)6-11(21)13-14(16)17-7-12(15)18-13;9-5-6-1-3-7(4-2-6)8(10)11/h2-9,11,26H,10,12H2,1H3,(H2,22,23)(H,25,27);2-5,7H,6H2,1H3,(H2,16,17)(H,19,20);1-4,9-11H,5H2.

What are the key properties of N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(hydroxymethyl)phenyl]boronic acid?

N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(hydroxymethyl)phenyl]boronic acid has a molecular weight of 1005.69 g/mol, XLogP of 1.40, 14 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;[4-(hydroxymethyl)phenyl]boronic acid is sourced from PubChem (CID 158222242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).