5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid

C89H83BBrF6N9O18S5 — CID 160554891

About 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid

5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid (PubChem CID 160554891) has the molecular formula C89H83BBrF6N9O18S5 and a molecular weight of 1931.73 g/mol. Its IUPAC name is 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid
• PubChem CID: 160554891
• Molecular Formula: C89H83BBrF6N9O18S5
• Molecular Weight: 1931.73 g/mol
• Exact Mass: 1929.36
• IUPAC Name: 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid
• SMILES: CN(C(C)(C)C)S(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)c1.CN(C(C)(C)C)S(=O)(=O)c1cccc(B(O)O)c1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(-c4cccc(S(=O)(=O)N(C)C(C)(C)C)c4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(Br)cnc32)cc1
• InChI: InChI=1S/C32H29F2N3O6S2.C25H23F2N3O4S.C21H13BrF2N2O4S.C11H18BNO4S/c1-20-12-14-23(15-13-20)45(40,41)37-19-27(25-10-7-11-28-29(25)43-32(33,34)42-28)26-17-22(18-35-30(26)37)21-8-6-9-24(16-21)44(38,39)36(5)31(2,3)4;1-24(2,3)30(4)35(31,32)17-8-5-7-15(11-17)16-12-19-20(14-29-23(19)28-13-16)18-9-6-10-21-22(18)34-25(26,27)33-21;1-12-5-7-14(8-6-12)31(27,28)26-11-17(16-9-13(22)10-25-20(16)26)15-3-2-4-18-19(15)30-21(23,24)29-18;1-11(2,3)13(4)18(16,17)10-7-5-6-9(8-10)12(14)15/h6-19H,1-5H3;5-14H,1-4H3,(H,28,29);2-11H,1H3;5-8,14-15H,1-4H3
• InChIKey: QYNXORYRIJLUEJ-UHFFFAOYSA-N
• XLogP: 17.41
• TPSA: 340.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1931.73
LogP ≤ 5	17.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid?

The IUPAC name of 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid (CID 160554891) is 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid.

What is the SMILES notation for 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid?

The canonical SMILES for 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid is CN(C(C)(C)C)S(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)c1.CN(C(C)(C)C)S(=O)(=O)c1cccc(B(O)O)c1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(-c4cccc(S(=O)(=O)N(C)C(C)(C)C)c4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(Br)cnc32)cc1.

What is the InChIKey of 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid?

The InChIKey is QYNXORYRIJLUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N3O6S2.C25H23F2N3O4S.C21H13BrF2N2O4S.C11H18BNO4S/c1-20-12-14-23(15-13-20)45(40,41)37-19-27(25-10-7-11-28-29(25)43-32(33,34)42-28)26-17-22(18-35-30(26)37)21-8-6-9-24(16-21)44(38,39)36(5)31(2,3)4;1-24(2,3)30(4)35(31,32)17-8-5-7-15(11-17)16-12-19-20(14-29-23(19)28-13-16)18-9-6-10-21-22(18)34-25(26,27)33-21;1-12-5-7-14(8-6-12)31(27,28)26-11-17(16-9-13(22)10-25-20(16)26)15-3-2-4-18-19(15)30-21(23,24)29-18;1-11(2,3)13(4)18(16,17)10-7-5-6-9(8-10)12(14)15/h6-19H,1-5H3;5-14H,1-4H3,(H,28,29);2-11H,1H3;5-8,14-15H,1-4H3.

What are the key properties of 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid?

5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid has a molecular weight of 1931.73 g/mol, XLogP of 17.41, 16 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid is sourced from PubChem (CID 160554891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).