2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid

C₁₀₀H₁₀₈B₂Br₃IN₁₈O₁₈S₆ — CID 159316811

About 2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid

2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid (PubChem CID 159316811) has the molecular formula C₁₀₀H₁₀₈B₂Br₃IN₁₈O₁₈S₆ and a molecular weight of 2430.71 g/mol. Its IUPAC name is 2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid.

Molecular Properties

• Compound Name: 2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
• PubChem CID: 159316811
• Molecular Formula: C₁₀₀H₁₀₈B₂Br₃IN₁₈O₁₈S₆
• Molecular Weight: 2430.71 g/mol
• Exact Mass: 2426.32
• IUPAC Name: 2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
• SMILES: C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(S(=O)(=O)N(C)C(C)(C)C)c4)c3n2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.CN(C(C)(C)C)S(=O)(=O)c1cccc(-c2c[nH]c3ncc(Br)nc23)c1.CN(C(C)(C)C)S(=O)(=O)c1cccc(B(O)O)c1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(S(=O)(=O)N(C)C(C)(C)C)c3)c3nc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3nc(Br)cnc32)cc1
• InChI: InChI=1S/C26H27N5O3S.C24H25BrN4O4S2.C17H19BrN4O2S.C13H9BrIN3O2S.C11H18BNO4S.C9H10BNO3/c1-6-23(32)29-19-11-7-10-18(13-19)22-16-28-25-24(30-22)21(15-27-25)17-9-8-12-20(14-17)35(33,34)31(5)26(2,3)4;1-16-9-11-18(12-10-16)35(32,33)29-15-20(22-23(29)26-14-21(25)27-22)17-7-6-8-19(13-17)34(30,31)28(5)24(2,3)4;1-17(2,3)22(4)25(23,24)12-7-5-6-11(8-12)13-9-19-16-15(13)21-14(18)10-20-16;1-8-2-4-9(5-3-8)21(19,20)18-7-10(15)12-13(18)16-6-11(14)17-12;1-11(2,3)13(4)18(16,17)10-7-5-6-9(8-10)12(14)15;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h6-16H,1H2,2-5H3,(H,27,28)(H,29,32);6-15H,1-5H3;5-10H,1-4H3,(H,19,20);2-7H,1H3;5-8,14-15H,1-4H3;2-6,13-14H,1H2,(H,11,12)
• InChIKey: LDFXHNMZWGRXFG-UHFFFAOYSA-N
• XLogP: 16.09
• TPSA: 501.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2430.71
LogP ≤ 5	16.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?

The IUPAC name of 2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid (CID 159316811) is 2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid.

What is the SMILES notation for 2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?

The canonical SMILES for 2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(S(=O)(=O)N(C)C(C)(C)C)c4)c3n2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.CN(C(C)(C)C)S(=O)(=O)c1cccc(-c2c[nH]c3ncc(Br)nc23)c1.CN(C(C)(C)C)S(=O)(=O)c1cccc(B(O)O)c1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(S(=O)(=O)N(C)C(C)(C)C)c3)c3nc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3nc(Br)cnc32)cc1.

What is the InChIKey of 2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?

The InChIKey is LDFXHNMZWGRXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S.C24H25BrN4O4S2.C17H19BrN4O2S.C13H9BrIN3O2S.C11H18BNO4S.C9H10BNO3/c1-6-23(32)29-19-11-7-10-18(13-19)22-16-28-25-24(30-22)21(15-27-25)17-9-8-12-20(14-17)35(33,34)31(5)26(2,3)4;1-16-9-11-18(12-10-16)35(32,33)29-15-20(22-23(29)26-14-21(25)27-22)17-7-6-8-19(13-17)34(30,31)28(5)24(2,3)4;1-17(2,3)22(4)25(23,24)12-7-5-6-11(8-12)13-9-19-16-15(13)21-14(18)10-20-16;1-8-2-4-9(5-3-8)21(19,20)18-7-10(15)12-13(18)16-6-11(14)17-12;1-11(2,3)13(4)18(16,17)10-7-5-6-9(8-10)12(14)15;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h6-16H,1H2,2-5H3,(H,27,28)(H,29,32);6-15H,1-5H3;5-10H,1-4H3,(H,19,20);2-7H,1H3;5-8,14-15H,1-4H3;2-6,13-14H,1H2,(H,11,12).

What are the key properties of 2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?

2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid has a molecular weight of 2430.71 g/mol, XLogP of 16.09, 22 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;3-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-tert-butyl-N-methylbenzenesulfonamide;3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid is sourced from PubChem (CID 159316811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159316811 — identifiers, structure, computed properties (public domain)

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