4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;methane;(4-methylsulfanylphenyl)boronic acid

C32H35BClN3O6S3 — CID 144647029

About 4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;methane;(4-methylsulfanylphenyl)boronic acid

4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;methane;(4-methylsulfanylphenyl)boronic acid (PubChem CID 144647029) has the molecular formula C32H35BClN3O6S3 and a molecular weight of 700.11 g/mol. Its IUPAC name is 4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;methane;(4-methylsulfanylphenyl)boronic acid.

Molecular Properties

• Compound Name: 4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;methane;(4-methylsulfanylphenyl)boronic acid
• PubChem CID: 144647029
• Molecular Formula: C32H35BClN3O6S3
• Molecular Weight: 700.11 g/mol
• Exact Mass: 699.15
• IUPAC Name: 4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;methane;(4-methylsulfanylphenyl)boronic acid
• SMILES: C.CSc1ccc(B(O)O)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)c3c(Cl)ccnc32)cc1
• InChI: InChI=1S/C24H22ClN3O4S2.C7H9BO2S.CH4/c1-17-4-8-20(9-5-17)34(31,32)28-16-21(23-22(25)12-13-26-24(23)28)18-6-10-19(11-7-18)33(29,30)27-14-2-3-15-27;1-11-7-4-2-6(3-5-7)8(9)10;/h4-13,16H,2-3,14-15H2,1H3;2-5,9-10H,1H3;1H4
• InChIKey: NCZQQWVPUVVNGJ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 129.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.11
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;methane;(4-methylsulfanylphenyl)boronic acid?

The IUPAC name of 4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;methane;(4-methylsulfanylphenyl)boronic acid (CID 144647029) is 4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;methane;(4-methylsulfanylphenyl)boronic acid.

What is the SMILES notation for 4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;methane;(4-methylsulfanylphenyl)boronic acid?

The canonical SMILES for 4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;methane;(4-methylsulfanylphenyl)boronic acid is C.CSc1ccc(B(O)O)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)c3c(Cl)ccnc32)cc1.

What is the InChIKey of 4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;methane;(4-methylsulfanylphenyl)boronic acid?

The InChIKey is NCZQQWVPUVVNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4S2.C7H9BO2S.CH4/c1-17-4-8-20(9-5-17)34(31,32)28-16-21(23-22(25)12-13-26-24(23)28)18-6-10-19(11-7-18)33(29,30)27-14-2-3-15-27;1-11-7-4-2-6(3-5-7)8(9)10;/h4-13,16H,2-3,14-15H2,1H3;2-5,9-10H,1H3;1H4.

What are the key properties of 4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;methane;(4-methylsulfanylphenyl)boronic acid?

4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;methane;(4-methylsulfanylphenyl)boronic acid has a molecular weight of 700.11 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-(4-methylphenyl)sulfonyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;methane;(4-methylsulfanylphenyl)boronic acid is sourced from PubChem (CID 144647029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).