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,N-dimethylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylbenzenesulfonamide;[3-(dimethylsulfamoyl)phenyl]boronic acid;N-[3-[3-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid

C92H88B2Br3IN14O18S6 — CID 161102372

About 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,N-dimethylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylbenzenesulfonamide;[3-(dimethylsulfamoyl)phenyl]boronic acid;N-[3-[3-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid

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,N-dimethylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylbenzenesulfonamide;[3-(dimethylsulfamoyl)phenyl]boronic acid;N-[3-[3-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid (PubChem CID 161102372) has the molecular formula C92H88B2Br3IN14O18S6 and a molecular weight of 2258.44 g/mol. Its IUPAC name is 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,N-dimethylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylbenzenesulfonamide;[3-(dimethylsulfamoyl)phenyl]boronic acid;N-[3-[3-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid.

Molecular Properties

• Compound Name: 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,N-dimethylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylbenzenesulfonamide;[3-(dimethylsulfamoyl)phenyl]boronic acid;N-[3-[3-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
• PubChem CID: 161102372
• Molecular Formula: C92H88B2Br3IN14O18S6
• Molecular Weight: 2258.44 g/mol
• Exact Mass: 2254.15
• IUPAC Name: 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,N-dimethylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylbenzenesulfonamide;[3-(dimethylsulfamoyl)phenyl]boronic acid;N-[3-[3-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-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)c4)c3c2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.CN(C)S(=O)(=O)c1cccc(-c2c[nH]c3ncc(Br)cc23)c1.CN(C)S(=O)(=O)c1cccc(B(O)O)c1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(S(=O)(=O)N(C)C)c3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1
• InChI: InChI=1S/C24H22N4O3S.C22H20BrN3O4S2.C15H14BrN3O2S.C14H10BrIN2O2S.C9H10BNO3.C8H12BNO4S/c1-4-23(29)27-19-9-5-7-16(11-19)18-13-21-22(15-26-24(21)25-14-18)17-8-6-10-20(12-17)32(30,31)28(2)3;1-15-7-9-18(10-8-15)32(29,30)26-14-21(20-12-17(23)13-24-22(20)26)16-5-4-6-19(11-16)31(27,28)25(2)3;1-19(2)22(20,21)12-5-3-4-10(6-12)14-9-18-15-13(14)7-11(16)8-17-15;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14;1-10(2)15(13,14)8-5-3-4-7(6-8)9(11)12/h4-15H,1H2,2-3H3,(H,25,26)(H,27,29);4-14H,1-3H3;3-9H,1-2H3,(H,17,18);2-8H,1H3;2-6,13-14H,1H2,(H,11,12);3-6,11-12H,1-2H3
• InChIKey: UIPILKYTEJDJJI-UHFFFAOYSA-N
• XLogP: 13.83
• TPSA: 449.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2258.44
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

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 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,N-dimethylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylbenzenesulfonamide;[3-(dimethylsulfamoyl)phenyl]boronic acid;N-[3-[3-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?

The IUPAC name of 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,N-dimethylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylbenzenesulfonamide;[3-(dimethylsulfamoyl)phenyl]boronic acid;N-[3-[3-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid (CID 161102372) is 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,N-dimethylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylbenzenesulfonamide;[3-(dimethylsulfamoyl)phenyl]boronic acid;N-[3-[3-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid.

What is the SMILES notation for 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,N-dimethylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylbenzenesulfonamide;[3-(dimethylsulfamoyl)phenyl]boronic acid;N-[3-[3-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?

The canonical SMILES for 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,N-dimethylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylbenzenesulfonamide;[3-(dimethylsulfamoyl)phenyl]boronic acid;N-[3-[3-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-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)c4)c3c2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.CN(C)S(=O)(=O)c1cccc(-c2c[nH]c3ncc(Br)cc23)c1.CN(C)S(=O)(=O)c1cccc(B(O)O)c1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(S(=O)(=O)N(C)C)c3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.

What is the InChIKey of 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,N-dimethylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylbenzenesulfonamide;[3-(dimethylsulfamoyl)phenyl]boronic acid;N-[3-[3-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?

The InChIKey is UIPILKYTEJDJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S.C22H20BrN3O4S2.C15H14BrN3O2S.C14H10BrIN2O2S.C9H10BNO3.C8H12BNO4S/c1-4-23(29)27-19-9-5-7-16(11-19)18-13-21-22(15-26-24(21)25-14-18)17-8-6-10-20(12-17)32(30,31)28(2)3;1-15-7-9-18(10-8-15)32(29,30)26-14-21(20-12-17(23)13-24-22(20)26)16-5-4-6-19(11-16)31(27,28)25(2)3;1-19(2)22(20,21)12-5-3-4-10(6-12)14-9-18-15-13(14)7-11(16)8-17-15;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14;1-10(2)15(13,14)8-5-3-4-7(6-8)9(11)12/h4-15H,1H2,2-3H3,(H,25,26)(H,27,29);4-14H,1-3H3;3-9H,1-2H3,(H,17,18);2-8H,1H3;2-6,13-14H,1H2,(H,11,12);3-6,11-12H,1-2H3.

What are the key properties of 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,N-dimethylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylbenzenesulfonamide;[3-(dimethylsulfamoyl)phenyl]boronic acid;N-[3-[3-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?

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,N-dimethylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylbenzenesulfonamide;[3-(dimethylsulfamoyl)phenyl]boronic acid;N-[3-[3-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid has a molecular weight of 2258.44 g/mol, XLogP of 13.83, 22 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 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,N-dimethylbenzenesulfonamide;3-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylbenzenesulfonamide;[3-(dimethylsulfamoyl)phenyl]boronic acid;N-[3-[3-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid is sourced from PubChem (CID 161102372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).