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

C157H166B2Br2IN19O26S9 — CID 158920389

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

(3-aminophenyl)boronic acid;3-[5-(3-aminophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;pent-2-ynoic acid (PubChem CID 158920389) has the molecular formula C157H166B2Br2IN19O26S9 and a molecular weight of 3332.10 g/mol. Its IUPAC name is (3-aminophenyl)boronic acid;3-[5-(3-aminophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;pent-2-ynoic acid.

Molecular Properties

• Compound Name: (3-aminophenyl)boronic acid;3-[5-(3-aminophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;pent-2-ynoic acid
• PubChem CID: 158920389
• Molecular Formula: C157H166B2Br2IN19O26S9
• Molecular Weight: 3332.10 g/mol
• Exact Mass: 3327.73
• IUPAC Name: (3-aminophenyl)boronic acid;3-[5-(3-aminophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;pent-2-ynoic acid
• SMILES: CCC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(S(=O)(=O)N(C)C(C)(C)C)c4)c3c2)c1.CCC#CC(=O)Nc1cccc(-c2cnc3c(c2)c(-c2cccc(S(=O)(=O)N(C)C(C)(C)C)c2)cn3S(=O)(=O)c2ccc(C)cc2)c1.CCC#CC(=O)O.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)c3cc(-c4cccc(N)c4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(S(=O)(=O)N(C)C(C)(C)C)c3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.Nc1cccc(B(O)O)c1
• InChI: InChI=1S/C36H36N4O5S2.C31H32N4O4S2.C29H30N4O3S.C25H26BrN3O4S2.C14H10BrIN2O2S.C11H18BNO4S.C6H8BNO2.C5H6O2/c1-7-8-15-34(41)38-29-13-9-11-26(20-29)28-22-32-33(27-12-10-14-31(21-27)46(42,43)39(6)36(3,4)5)24-40(35(32)37-23-28)47(44,45)30-18-16-25(2)17-19-30;1-21-12-14-26(15-13-21)41(38,39)35-20-29(23-9-7-11-27(17-23)40(36,37)34(5)31(2,3)4)28-18-24(19-33-30(28)35)22-8-6-10-25(32)16-22;1-6-7-14-27(34)32-23-12-8-10-20(15-23)22-17-25-26(19-31-28(25)30-18-22)21-11-9-13-24(16-21)37(35,36)33(5)29(2,3)4;1-17-9-11-20(12-10-17)35(32,33)29-16-23(22-14-19(26)15-27-24(22)29)18-7-6-8-21(13-18)34(30,31)28(5)25(2,3)4;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-11(2,3)13(4)18(16,17)10-7-5-6-9(8-10)12(14)15;8-6-3-1-2-5(4-6)7(9)10;1-2-3-4-5(6)7/h9-14,16-24H,7H2,1-6H3,(H,38,41);6-20H,32H2,1-5H3;8-13,15-19H,6H2,1-5H3,(H,30,31)(H,32,34);6-16H,1-5H3;2-8H,1H3;5-8,14-15H,1-4H3;1-4,9-10H,8H2;2H2,1H3,(H,6,7)
• InChIKey: JHTMPSMWXQVKPV-UHFFFAOYSA-N
• XLogP: 26.87
• TPSA: 651.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 29
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3332.10
LogP ≤ 5	26.87
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3-aminophenyl)boronic acid;3-[5-(3-aminophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;pent-2-ynoic acid (CID 158920389) is (3-aminophenyl)boronic acid;3-[5-(3-aminophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;pent-2-ynoic acid.

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

The canonical SMILES for (3-aminophenyl)boronic acid;3-[5-(3-aminophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;pent-2-ynoic acid is CCC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(S(=O)(=O)N(C)C(C)(C)C)c4)c3c2)c1.CCC#CC(=O)Nc1cccc(-c2cnc3c(c2)c(-c2cccc(S(=O)(=O)N(C)C(C)(C)C)c2)cn3S(=O)(=O)c2ccc(C)cc2)c1.CCC#CC(=O)O.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)c3cc(-c4cccc(N)c4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(S(=O)(=O)N(C)C(C)(C)C)c3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.Nc1cccc(B(O)O)c1.

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

The InChIKey is JHTMPSMWXQVKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O5S2.C31H32N4O4S2.C29H30N4O3S.C25H26BrN3O4S2.C14H10BrIN2O2S.C11H18BNO4S.C6H8BNO2.C5H6O2/c1-7-8-15-34(41)38-29-13-9-11-26(20-29)28-22-32-33(27-12-10-14-31(21-27)46(42,43)39(6)36(3,4)5)24-40(35(32)37-23-28)47(44,45)30-18-16-25(2)17-19-30;1-21-12-14-26(15-13-21)41(38,39)35-20-29(23-9-7-11-27(17-23)40(36,37)34(5)31(2,3)4)28-18-24(19-33-30(28)35)22-8-6-10-25(32)16-22;1-6-7-14-27(34)32-23-12-8-10-20(15-23)22-17-25-26(19-31-28(25)30-18-22)21-11-9-13-24(16-21)37(35,36)33(5)29(2,3)4;1-17-9-11-20(12-10-17)35(32,33)29-16-23(22-14-19(26)15-27-24(22)29)18-7-6-8-21(13-18)34(30,31)28(5)25(2,3)4;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-11(2,3)13(4)18(16,17)10-7-5-6-9(8-10)12(14)15;8-6-3-1-2-5(4-6)7(9)10;1-2-3-4-5(6)7/h9-14,16-24H,7H2,1-6H3,(H,38,41);6-20H,32H2,1-5H3;8-13,15-19H,6H2,1-5H3,(H,30,31)(H,32,34);6-16H,1-5H3;2-8H,1H3;5-8,14-15H,1-4H3;1-4,9-10H,8H2;2H2,1H3,(H,6,7).

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

(3-aminophenyl)boronic acid;3-[5-(3-aminophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;pent-2-ynoic acid has a molecular weight of 3332.10 g/mol, XLogP of 26.87, 29 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (3-aminophenyl)boronic acid;3-[5-(3-aminophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-tert-butyl-N-methylbenzenesulfonamide;[3-[tert-butyl(methyl)sulfamoyl]phenyl]boronic acid;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;pent-2-ynoic acid is sourced from PubChem (CID 158920389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).