4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide;[2-(dimethylsulfamoyl)phenyl]boronic acid

C44H42BCl2IN6O10S4 — CID 158890544

About 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide;[2-(dimethylsulfamoyl)phenyl]boronic acid

4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide;[2-(dimethylsulfamoyl)phenyl]boronic acid (PubChem CID 158890544) has the molecular formula C44H42BCl2IN6O10S4 and a molecular weight of 1151.74 g/mol. Its IUPAC name is 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide;[2-(dimethylsulfamoyl)phenyl]boronic acid.

Molecular Properties

• Compound Name: 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide;[2-(dimethylsulfamoyl)phenyl]boronic acid
• PubChem CID: 158890544
• Molecular Formula: C44H42BCl2IN6O10S4
• Molecular Weight: 1151.74 g/mol
• Exact Mass: 1150.04
• IUPAC Name: 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide;[2-(dimethylsulfamoyl)phenyl]boronic acid
• SMILES: CN(C)S(=O)(=O)c1ccccc1B(O)O.Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3S(=O)(=O)N(C)C)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1
• InChI: InChI=1S/C22H20ClN3O4S2.C14H10ClIN2O2S.C8H12BNO4S/c1-15-8-10-16(11-9-15)31(27,28)26-14-18(21-19(23)12-13-24-22(21)26)17-6-4-5-7-20(17)32(29,30)25(2)3;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;1-10(2)15(13,14)8-6-4-3-5-7(8)9(11)12/h4-14H,1-3H3;2-8H,1H3;3-6,11-12H,1-2H3
• InChIKey: JEEFDWJOBMGXNQ-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 219.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.74
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide;[2-(dimethylsulfamoyl)phenyl]boronic acid?

The IUPAC name of 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide;[2-(dimethylsulfamoyl)phenyl]boronic acid (CID 158890544) is 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide;[2-(dimethylsulfamoyl)phenyl]boronic acid.

What is the SMILES notation for 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide;[2-(dimethylsulfamoyl)phenyl]boronic acid?

The canonical SMILES for 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide;[2-(dimethylsulfamoyl)phenyl]boronic acid is CN(C)S(=O)(=O)c1ccccc1B(O)O.Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3S(=O)(=O)N(C)C)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.

What is the InChIKey of 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide;[2-(dimethylsulfamoyl)phenyl]boronic acid?

The InChIKey is JEEFDWJOBMGXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4S2.C14H10ClIN2O2S.C8H12BNO4S/c1-15-8-10-16(11-9-15)31(27,28)26-14-18(21-19(23)12-13-24-22(21)26)17-6-4-5-7-20(17)32(29,30)25(2)3;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;1-10(2)15(13,14)8-6-4-3-5-7(8)9(11)12/h4-14H,1-3H3;2-8H,1H3;3-6,11-12H,1-2H3.

What are the key properties of 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide;[2-(dimethylsulfamoyl)phenyl]boronic acid?

4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide;[2-(dimethylsulfamoyl)phenyl]boronic acid has a molecular weight of 1151.74 g/mol, XLogP of 6.61, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide;[2-(dimethylsulfamoyl)phenyl]boronic acid is sourced from PubChem (CID 158890544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).