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

C74H70B2Cl2IN9O16S8 — CID 160945028

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

4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-3-[1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide;[3-(dimethylsulfamoyl)phenyl]boronic acid;thiophen-3-ylboronic acid (PubChem CID 160945028) has the molecular formula C74H70B2Cl2IN9O16S8 and a molecular weight of 1817.39 g/mol. Its IUPAC name is 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-3-[1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide;[3-(dimethylsulfamoyl)phenyl]boronic acid;thiophen-3-ylboronic acid.

Molecular Properties

• Compound Name: 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-3-[1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide;[3-(dimethylsulfamoyl)phenyl]boronic acid;thiophen-3-ylboronic acid
• PubChem CID: 160945028
• Molecular Formula: C74H70B2Cl2IN9O16S8
• Molecular Weight: 1817.39 g/mol
• Exact Mass: 1815.13
• IUPAC Name: 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-3-[1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide;[3-(dimethylsulfamoyl)phenyl]boronic acid;thiophen-3-ylboronic acid
• SMILES: CN(C)S(=O)(=O)c1cccc(B(O)O)c1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(S(=O)(=O)N(C)C)c3)c3c(-c4ccsc4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(S(=O)(=O)N(C)C)c3)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.OB(O)c1ccsc1
• InChI: InChI=1S/C26H23N3O4S3.C22H20ClN3O4S2.C14H10ClIN2O2S.C8H12BNO4S.C4H5BO2S/c1-18-7-9-21(10-8-18)36(32,33)29-16-24(19-5-4-6-22(15-19)35(30,31)28(2)3)25-23(11-13-27-26(25)29)20-12-14-34-17-20;1-15-7-9-17(10-8-15)32(29,30)26-14-19(21-20(23)11-12-24-22(21)26)16-5-4-6-18(13-16)31(27,28)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)8-5-3-4-7(6-8)9(11)12;6-5(7)4-1-2-8-3-4/h4-17H,1-3H3;4-14H,1-3H3;2-8H,1H3;3-6,11-12H,1-2H3;1-3,6-7H
• InChIKey: SUZQBAVXBXOUFS-UHFFFAOYSA-N
• XLogP: 11.26
• TPSA: 348.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1817.39
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

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;3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-3-[1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide;[3-(dimethylsulfamoyl)phenyl]boronic acid;thiophen-3-ylboronic acid?

The IUPAC name of 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-3-[1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide;[3-(dimethylsulfamoyl)phenyl]boronic acid;thiophen-3-ylboronic acid (CID 160945028) is 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-3-[1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide;[3-(dimethylsulfamoyl)phenyl]boronic acid;thiophen-3-ylboronic acid.

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

The canonical SMILES for 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-3-[1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide;[3-(dimethylsulfamoyl)phenyl]boronic acid;thiophen-3-ylboronic acid is CN(C)S(=O)(=O)c1cccc(B(O)O)c1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(S(=O)(=O)N(C)C)c3)c3c(-c4ccsc4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(S(=O)(=O)N(C)C)c3)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.OB(O)c1ccsc1.

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

The InChIKey is SUZQBAVXBXOUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S3.C22H20ClN3O4S2.C14H10ClIN2O2S.C8H12BNO4S.C4H5BO2S/c1-18-7-9-21(10-8-18)36(32,33)29-16-24(19-5-4-6-22(15-19)35(30,31)28(2)3)25-23(11-13-27-26(25)29)20-12-14-34-17-20;1-15-7-9-17(10-8-15)32(29,30)26-14-19(21-20(23)11-12-24-22(21)26)16-5-4-6-18(13-16)31(27,28)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)8-5-3-4-7(6-8)9(11)12;6-5(7)4-1-2-8-3-4/h4-17H,1-3H3;4-14H,1-3H3;2-8H,1H3;3-6,11-12H,1-2H3;1-3,6-7H.

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

4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-3-[1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide;[3-(dimethylsulfamoyl)phenyl]boronic acid;thiophen-3-ylboronic acid has a molecular weight of 1817.39 g/mol, XLogP of 11.26, 17 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-3-[1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide;[3-(dimethylsulfamoyl)phenyl]boronic acid;thiophen-3-ylboronic acid is sourced from PubChem (CID 160945028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).