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

C₂₀H₁₃ClF₂N₄O₃S — CID 58316939

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

N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-methylbenzenesulfonamide (PubChem CID 58316939) has the molecular formula C₂₀H₁₃ClF₂N₄O₃S and a molecular weight of 462.87 g/mol. Its IUPAC name is N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-methylbenzenesulfonamide
• PubChem CID: 58316939
• Molecular Formula: C₂₀H₁₃ClF₂N₄O₃S
• Molecular Weight: 462.87 g/mol
• Exact Mass: 462.04
• IUPAC Name: N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(Cl)c34)c2F)cc1
• InChI: InChI=1S/C20H13ClF2N4O3S/c1-10-2-4-11(5-3-10)31(29,30)27-14-7-6-13(22)16(17(14)23)18(28)12-8-24-20-15(12)19(21)25-9-26-20/h2-9,27H,1H3,(H,24,25,26)
• InChIKey: XPPWWMGNCWESCZ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.87
LogP ≤ 5	4.23
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]-4-methylbenzenesulfonamide?

The IUPAC name of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-methylbenzenesulfonamide (CID 58316939) is N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-methylbenzenesulfonamide.

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

The canonical SMILES for N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncnc(Cl)c34)c2F)cc1.

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

The InChIKey is XPPWWMGNCWESCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N4O3S/c1-10-2-4-11(5-3-10)31(29,30)27-14-7-6-13(22)16(17(14)23)18(28)12-8-24-20-15(12)19(21)25-9-26-20/h2-9,27H,1H3,(H,24,25,26).

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

N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-methylbenzenesulfonamide has a molecular weight of 462.87 g/mol, XLogP of 4.23, 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]-4-methylbenzenesulfonamide is sourced from PubChem (CID 58316939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58316939 — identifiers, structure, computed properties (public domain)

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