N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(methylidene-λ3-iodanyl)benzenesulfonamide

C21H14F2IN3O3S — CID 143711925

About N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(methylidene-λ3-iodanyl)benzenesulfonamide

N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(methylidene-λ3-iodanyl)benzenesulfonamide (PubChem CID 143711925) has the molecular formula C21H14F2IN3O3S and a molecular weight of 553.33 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(methylidene-λ3-iodanyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(methylidene-λ3-iodanyl)benzenesulfonamide
• PubChem CID: 143711925
• Molecular Formula: C21H14F2IN3O3S
• Molecular Weight: 553.33 g/mol
• Exact Mass: 552.98
• IUPAC Name: N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(methylidene-λ3-iodanyl)benzenesulfonamide
• SMILES: C=Ic1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncccc34)c2F)cc1
• InChI: InChI=1S/C21H14F2IN3O3S/c1-24-12-4-6-13(7-5-12)31(29,30)27-17-9-8-16(22)18(19(17)23)20(28)15-11-26-21-14(15)3-2-10-25-21/h2-11,27H,1H2,(H,25,26)
• InChIKey: DJXNSJLLTPZIQC-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 91.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.33
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(methylidene-λ3-iodanyl)benzenesulfonamide?

The IUPAC name of N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(methylidene-λ3-iodanyl)benzenesulfonamide (CID 143711925) is N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(methylidene-λ3-iodanyl)benzenesulfonamide.

What is the SMILES notation for N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(methylidene-λ3-iodanyl)benzenesulfonamide?

The canonical SMILES for N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(methylidene-λ3-iodanyl)benzenesulfonamide is C=Ic1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncccc34)c2F)cc1.

What is the InChIKey of N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(methylidene-λ3-iodanyl)benzenesulfonamide?

The InChIKey is DJXNSJLLTPZIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2IN3O3S/c1-24-12-4-6-13(7-5-12)31(29,30)27-17-9-8-16(22)18(19(17)23)20(28)15-11-26-21-14(15)3-2-10-25-21/h2-11,27H,1H2,(H,25,26).

What are the key properties of N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(methylidene-λ3-iodanyl)benzenesulfonamide?

N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(methylidene-λ3-iodanyl)benzenesulfonamide has a molecular weight of 553.33 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(methylidene-λ3-iodanyl)benzenesulfonamide is sourced from PubChem (CID 143711925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).