N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide

C₁₉H₉ClF₄N₄O₃S — CID 53237287

About N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide

N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 53237287) has the molecular formula C₁₉H₉ClF₄N₄O₃S and a molecular weight of 484.82 g/mol. Its IUPAC name is N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
• PubChem CID: 53237287
• Molecular Formula: C₁₉H₉ClF₄N₄O₃S
• Molecular Weight: 484.82 g/mol
• Exact Mass: 484.00
• IUPAC Name: N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
• SMILES: O=C(c1c(F)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncnc(Cl)c12
• InChI: InChI=1S/C19H9ClF4N4O3S/c20-18-14-9(6-25-19(14)27-7-26-18)17(29)15-11(23)3-4-12(16(15)24)28-32(30,31)13-5-8(21)1-2-10(13)22/h1-7,28H,(H,25,26,27)
• InChIKey: IYKDJGMGGIASRF-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.82
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?

The IUPAC name of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (CID 53237287) is N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.

What is the SMILES notation for N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?

The canonical SMILES for N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncnc(Cl)c12.

What is the InChIKey of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?

The InChIKey is IYKDJGMGGIASRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9ClF4N4O3S/c20-18-14-9(6-25-19(14)27-7-26-18)17(29)15-11(23)3-4-12(16(15)24)28-32(30,31)13-5-8(21)1-2-10(13)22/h1-7,28H,(H,25,26,27).

What are the key properties of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?

N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 484.82 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 53237287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 53237287 — identifiers, structure, computed properties (public domain)

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