1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine

C22H15BrN4O4S2 — CID 10392592

About 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine (PubChem CID 10392592) has the molecular formula C22H15BrN4O4S2 and a molecular weight of 543.42 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine
• PubChem CID: 10392592
• Molecular Formula: C22H15BrN4O4S2
• Molecular Weight: 543.42 g/mol
• Exact Mass: 541.97
• IUPAC Name: 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine
• SMILES: O=S(=O)(c1ccccc1)n1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1
• InChI: InChI=1S/C22H15BrN4O4S2/c23-17-11-20-21(16-12-25-27(14-16)33(30,31)19-9-5-2-6-10-19)15-26(22(20)24-13-17)32(28,29)18-7-3-1-4-8-18/h1-15H
• InChIKey: JTQDPXMDVAPLFF-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 103.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.42
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine?

The IUPAC name of 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine (CID 10392592) is 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine.

What is the SMILES notation for 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine?

The canonical SMILES for 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.

What is the InChIKey of 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine?

The InChIKey is JTQDPXMDVAPLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN4O4S2/c23-17-11-20-21(16-12-25-27(14-16)33(30,31)19-9-5-2-6-10-19)15-26(22(20)24-13-17)32(28,29)18-7-3-1-4-8-18/h1-15H.

What are the key properties of 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine?

1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine has a molecular weight of 543.42 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromopyrrolo[2,3-b]pyridine is sourced from PubChem (CID 10392592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).