N-[4-[2-[3-amino-6-(3-aminophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C46H50BBrN10O10S2 — CID 159308753

About N-[4-[2-[3-amino-6-(3-aminophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

N-[4-[2-[3-amino-6-(3-aminophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 159308753) has the molecular formula C46H50BBrN10O10S2 and a molecular weight of 1057.82 g/mol. Its IUPAC name is N-[4-[2-[3-amino-6-(3-aminophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: N-[4-[2-[3-amino-6-(3-aminophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 159308753
• Molecular Formula: C46H50BBrN10O10S2
• Molecular Weight: 1057.82 g/mol
• Exact Mass: 1056.24
• IUPAC Name: N-[4-[2-[3-amino-6-(3-aminophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3cccc(N)c3)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1.CC1(C)OB(c2cccc(N)c2)OC1(C)C
• InChI: InChI=1S/C20H19N5O4S.C14H13BrN4O4S.C12H18BNO2/c1-12(26)25-30(28,29)16-7-5-13(6-8-16)9-18(27)19-20(22)23-11-17(24-19)14-3-2-4-15(21)10-14;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;1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9/h2-8,10-11H,9,21H2,1H3,(H2,22,23)(H,25,26);2-5,7H,6H2,1H3,(H2,16,17)(H,19,20);5-8H,14H2,1-4H3
• InChIKey: LCGLNWRLFIGOGG-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 334.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.82
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-amino-6-(3-aminophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of N-[4-[2-[3-amino-6-(3-aminophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 159308753) is N-[4-[2-[3-amino-6-(3-aminophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for N-[4-[2-[3-amino-6-(3-aminophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for N-[4-[2-[3-amino-6-(3-aminophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3cccc(N)c3)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1.CC1(C)OB(c2cccc(N)c2)OC1(C)C.

What is the InChIKey of N-[4-[2-[3-amino-6-(3-aminophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is LCGLNWRLFIGOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S.C14H13BrN4O4S.C12H18BNO2/c1-12(26)25-30(28,29)16-7-5-13(6-8-16)9-18(27)19-20(22)23-11-17(24-19)14-3-2-4-15(21)10-14;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;1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9/h2-8,10-11H,9,21H2,1H3,(H2,22,23)(H,25,26);2-5,7H,6H2,1H3,(H2,16,17)(H,19,20);5-8H,14H2,1-4H3.

What are the key properties of N-[4-[2-[3-amino-6-(3-aminophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

N-[4-[2-[3-amino-6-(3-aminophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1057.82 g/mol, XLogP of 4.20, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[3-amino-6-(3-aminophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 159308753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).