N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide

C₂₃H₂₀F₂N₄O₃S — CID 53238438

About N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide

N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide (PubChem CID 53238438) has the molecular formula C₂₃H₂₀F₂N₄O₃S and a molecular weight of 470.50 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide
• PubChem CID: 53238438
• Molecular Formula: C₂₃H₂₀F₂N₄O₃S
• Molecular Weight: 470.50 g/mol
• Exact Mass: 470.12
• IUPAC Name: N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide
• SMILES: CCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(C)c34)c2F)cc1
• InChI: InChI=1S/C23H20F2N4O3S/c1-3-4-14-5-7-15(8-6-14)33(31,32)29-18-10-9-17(24)20(21(18)25)22(30)16-11-26-23-19(16)13(2)27-12-28-23/h5-12,29H,3-4H2,1-2H3,(H,26,27,28)
• InChIKey: URXLQJODCOVBQC-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.50
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide?

The IUPAC name of N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide (CID 53238438) is N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide.

What is the SMILES notation for N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide?

The canonical SMILES for N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(C)c34)c2F)cc1.

What is the InChIKey of N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide?

The InChIKey is URXLQJODCOVBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O3S/c1-3-4-14-5-7-15(8-6-14)33(31,32)29-18-10-9-17(24)20(21(18)25)22(30)16-11-26-23-19(16)13(2)27-12-28-23/h5-12,29H,3-4H2,1-2H3,(H,26,27,28).

What are the key properties of N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide?

N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide has a molecular weight of 470.50 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-(4-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 53238438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 53238438 — identifiers, structure, computed properties (public domain)

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