1-(benzenesulfonyl)-6-chloro-N-[5-fluoro-6-(1-fluoroethoxy)-2-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-3-sulfonamide

C21H17ClF2N4O6S2 — CID 155429097

About 1-(benzenesulfonyl)-6-chloro-N-[5-fluoro-6-(1-fluoroethoxy)-2-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-3-sulfonamide

1-(benzenesulfonyl)-6-chloro-N-[5-fluoro-6-(1-fluoroethoxy)-2-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-3-sulfonamide (PubChem CID 155429097) has the molecular formula C21H17ClF2N4O6S2 and a molecular weight of 558.97 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-6-chloro-N-[5-fluoro-6-(1-fluoroethoxy)-2-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-6-chloro-N-[5-fluoro-6-(1-fluoroethoxy)-2-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-3-sulfonamide
• PubChem CID: 155429097
• Molecular Formula: C21H17ClF2N4O6S2
• Molecular Weight: 558.97 g/mol
• Exact Mass: 558.02
• IUPAC Name: 1-(benzenesulfonyl)-6-chloro-N-[5-fluoro-6-(1-fluoroethoxy)-2-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-3-sulfonamide
• SMILES: COc1nc(OC(C)F)c(F)cc1NS(=O)(=O)c1cn(S(=O)(=O)c2ccccc2)c2nc(Cl)ccc12
• InChI: InChI=1S/C21H17ClF2N4O6S2/c1-12(23)34-20-15(24)10-16(21(26-20)33-2)27-35(29,30)17-11-28(19-14(17)8-9-18(22)25-19)36(31,32)13-6-4-3-5-7-13/h3-12,27H,1-2H3
• InChIKey: GOAAAEFDLZDQNH-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 129.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.97
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-6-chloro-N-[5-fluoro-6-(1-fluoroethoxy)-2-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-3-sulfonamide?

The IUPAC name of 1-(benzenesulfonyl)-6-chloro-N-[5-fluoro-6-(1-fluoroethoxy)-2-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-3-sulfonamide (CID 155429097) is 1-(benzenesulfonyl)-6-chloro-N-[5-fluoro-6-(1-fluoroethoxy)-2-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-3-sulfonamide.

What is the SMILES notation for 1-(benzenesulfonyl)-6-chloro-N-[5-fluoro-6-(1-fluoroethoxy)-2-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-3-sulfonamide?

The canonical SMILES for 1-(benzenesulfonyl)-6-chloro-N-[5-fluoro-6-(1-fluoroethoxy)-2-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-3-sulfonamide is COc1nc(OC(C)F)c(F)cc1NS(=O)(=O)c1cn(S(=O)(=O)c2ccccc2)c2nc(Cl)ccc12.

What is the InChIKey of 1-(benzenesulfonyl)-6-chloro-N-[5-fluoro-6-(1-fluoroethoxy)-2-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-3-sulfonamide?

The InChIKey is GOAAAEFDLZDQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O6S2/c1-12(23)34-20-15(24)10-16(21(26-20)33-2)27-35(29,30)17-11-28(19-14(17)8-9-18(22)25-19)36(31,32)13-6-4-3-5-7-13/h3-12,27H,1-2H3.

What are the key properties of 1-(benzenesulfonyl)-6-chloro-N-[5-fluoro-6-(1-fluoroethoxy)-2-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-3-sulfonamide?

1-(benzenesulfonyl)-6-chloro-N-[5-fluoro-6-(1-fluoroethoxy)-2-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-3-sulfonamide has a molecular weight of 558.97 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-6-chloro-N-[5-fluoro-6-(1-fluoroethoxy)-2-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-3-sulfonamide is sourced from PubChem (CID 155429097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).