N-[2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

C18H17F2N3O4S — CID 66646955

About N-[2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 66646955) has the molecular formula C18H17F2N3O4S and a molecular weight of 409.41 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• PubChem CID: 66646955
• Molecular Formula: C18H17F2N3O4S
• Molecular Weight: 409.41 g/mol
• Exact Mass: 409.09
• IUPAC Name: N-[2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(CO)cc23)c1F
• InChI: InChI=1S/C18H17F2N3O4S/c1-2-5-28(26,27)23-14-4-3-13(19)15(16(14)20)17(25)12-8-22-18-11(12)6-10(9-24)7-21-18/h3-4,6-8,23-24H,2,5,9H2,1H3,(H,21,22)
• InChIKey: RHZKZUJHUFSLEB-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 112.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.41
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The IUPAC name of N-[2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 66646955) is N-[2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The canonical SMILES for N-[2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(CO)cc23)c1F.

What is the InChIKey of N-[2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The InChIKey is RHZKZUJHUFSLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O4S/c1-2-5-28(26,27)23-14-4-3-13(19)15(16(14)20)17(25)12-8-22-18-11(12)6-10(9-24)7-21-18/h3-4,6-8,23-24H,2,5,9H2,1H3,(H,21,22).

What are the key properties of N-[2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

N-[2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 409.41 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 66646955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).