[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methanesulfonic acid

C22H26BrN3O6S2 — CID 58130160

About [6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methanesulfonic acid

[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methanesulfonic acid (PubChem CID 58130160) has the molecular formula C22H26BrN3O6S2 and a molecular weight of 572.50 g/mol. Its IUPAC name is [6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methanesulfonic acid
• PubChem CID: 58130160
• Molecular Formula: C22H26BrN3O6S2
• Molecular Weight: 572.50 g/mol
• Exact Mass: 571.04
• IUPAC Name: [6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methanesulfonic acid
• SMILES: CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(CS(=O)(=O)O)c4nc(Br)ccc34)CC2)cc1
• InChI: InChI=1S/C22H26BrN3O6S2/c1-15(2)32-17-3-5-18(6-4-17)34(30,31)26-11-9-16(10-12-26)20-13-25(14-33(27,28)29)22-19(20)7-8-21(23)24-22/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,27,28,29)
• InChIKey: BMNKOAXYRJGGSG-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 118.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.50
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methanesulfonic acid?

The IUPAC name of [6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methanesulfonic acid (CID 58130160) is [6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methanesulfonic acid.

What is the SMILES notation for [6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methanesulfonic acid?

The canonical SMILES for [6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methanesulfonic acid is CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3cn(CS(=O)(=O)O)c4nc(Br)ccc34)CC2)cc1.

What is the InChIKey of [6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methanesulfonic acid?

The InChIKey is BMNKOAXYRJGGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O6S2/c1-15(2)32-17-3-5-18(6-4-17)34(30,31)26-11-9-16(10-12-26)20-13-25(14-33(27,28)29)22-19(20)7-8-21(23)24-22/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,27,28,29).

What are the key properties of [6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methanesulfonic acid?

[6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methanesulfonic acid has a molecular weight of 572.50 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-bromo-3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methanesulfonic acid is sourced from PubChem (CID 58130160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).