N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-oxopropane-1-sulfonamide

C23H16ClF2N3O4S — CID 129048107

About N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-oxopropane-1-sulfonamide

N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-oxopropane-1-sulfonamide (PubChem CID 129048107) has the molecular formula C23H16ClF2N3O4S and a molecular weight of 503.91 g/mol. Its IUPAC name is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-oxopropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-oxopropane-1-sulfonamide
• PubChem CID: 129048107
• Molecular Formula: C23H16ClF2N3O4S
• Molecular Weight: 503.91 g/mol
• Exact Mass: 503.05
• IUPAC Name: N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-oxopropane-1-sulfonamide
• SMILES: CC(=O)CS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
• InChI: InChI=1S/C23H16ClF2N3O4S/c1-12(30)11-34(32,33)29-19-7-6-18(25)20(21(19)26)22(31)17-10-28-23-16(17)8-14(9-27-23)13-2-4-15(24)5-3-13/h2-10,29H,11H2,1H3,(H,27,28)
• InChIKey: TZBFOMPITCKTKG-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 108.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.91
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-oxopropane-1-sulfonamide?

The IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-oxopropane-1-sulfonamide (CID 129048107) is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-oxopropane-1-sulfonamide.

What is the SMILES notation for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-oxopropane-1-sulfonamide?

The canonical SMILES for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-oxopropane-1-sulfonamide is CC(=O)CS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.

What is the InChIKey of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-oxopropane-1-sulfonamide?

The InChIKey is TZBFOMPITCKTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N3O4S/c1-12(30)11-34(32,33)29-19-7-6-18(25)20(21(19)26)22(31)17-10-28-23-16(17)8-14(9-27-23)13-2-4-15(24)5-3-13/h2-10,29H,11H2,1H3,(H,27,28).

What are the key properties of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-oxopropane-1-sulfonamide?

N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-oxopropane-1-sulfonamide has a molecular weight of 503.91 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-oxopropane-1-sulfonamide is sourced from PubChem (CID 129048107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).