N-[3-[5-(4-chloro-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

C24H20ClF2N3O3S — CID 118100708

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

N-[3-[5-(4-chloro-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 118100708) has the molecular formula C24H20ClF2N3O3S and a molecular weight of 503.96 g/mol. Its IUPAC name is N-[3-[5-(4-chloro-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(4-chloro-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• PubChem CID: 118100708
• Molecular Formula: C24H20ClF2N3O3S
• Molecular Weight: 503.96 g/mol
• Exact Mass: 503.09
• IUPAC Name: N-[3-[5-(4-chloro-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4C)cc23)c1F
• InChI: InChI=1S/C24H20ClF2N3O3S/c1-3-8-34(32,33)30-20-7-6-19(26)21(22(20)27)23(31)18-12-29-24-17(18)10-14(11-28-24)16-5-4-15(25)9-13(16)2/h4-7,9-12,30H,3,8H2,1-2H3,(H,28,29)
• InChIKey: UANPVNUUBDXUCL-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 91.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.96
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-(4-chloro-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 118100708) is N-[3-[5-(4-chloro-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

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

The canonical SMILES for N-[3-[5-(4-chloro-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4C)cc23)c1F.

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

The InChIKey is UANPVNUUBDXUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2N3O3S/c1-3-8-34(32,33)30-20-7-6-19(26)21(22(20)27)23(31)18-12-29-24-17(18)10-14(11-28-24)16-5-4-15(25)9-13(16)2/h4-7,9-12,30H,3,8H2,1-2H3,(H,28,29).

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

N-[3-[5-(4-chloro-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 503.96 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(4-chloro-2-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 118100708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).