4-chloro-N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

C21H15ClF3N4O5S+ — CID 58268186

About 4-chloro-N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58268186) has the molecular formula C21H15ClF3N4O5S+ and a molecular weight of 527.89 g/mol. Its IUPAC name is 4-chloro-N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 58268186
• Molecular Formula: C21H15ClF3N4O5S+
• Molecular Weight: 527.89 g/mol
• Exact Mass: 527.04
• IUPAC Name: 4-chloro-N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
• SMILES: COc1c[n+](O)c2[nH]ccc2c1C(=O)c1ncccc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C21H14ClF3N4O5S/c1-34-16-10-29(31)20-12(6-8-27-20)17(16)19(30)18-15(3-2-7-26-18)28-35(32,33)11-4-5-14(22)13(9-11)21(23,24)25/h2-10,31H,1H3,(H,28,30)/p+1
• InChIKey: FLZVFXUJROAXNA-UHFFFAOYSA-O
• XLogP: 3.80
• TPSA: 125.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.89
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of 4-chloro-N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 58268186) is 4-chloro-N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for 4-chloro-N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is COc1c[n+](O)c2[nH]ccc2c1C(=O)c1ncccc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 4-chloro-N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is FLZVFXUJROAXNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H14ClF3N4O5S/c1-34-16-10-29(31)20-12(6-8-27-20)17(16)19(30)18-15(3-2-7-26-18)28-35(32,33)11-4-5-14(22)13(9-11)21(23,24)25/h2-10,31H,1H3,(H,28,30)/p+1.

What are the key properties of 4-chloro-N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

4-chloro-N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 527.89 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-(7-hydroxy-5-methoxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58268186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).