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

C₂₀H₁₀ClF₅N₄O₃S — CID 53238210

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

N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 53238210) has the molecular formula C₂₀H₁₀ClF₅N₄O₃S and a molecular weight of 516.84 g/mol. Its IUPAC name is N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 53238210
• Molecular Formula: C₂₀H₁₀ClF₅N₄O₃S
• Molecular Weight: 516.84 g/mol
• Exact Mass: 516.01
• IUPAC Name: N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide
• SMILES: O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncnc(Cl)c12
• InChI: InChI=1S/C20H10ClF5N4O3S/c21-18-14-11(7-27-19(14)29-8-28-18)17(31)15-12(22)5-6-13(16(15)23)30-34(32,33)10-3-1-9(2-4-10)20(24,25)26/h1-8,30H,(H,27,28,29)
• InChIKey: VYWPIWIONRKEEM-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.84
LogP ≤ 5	4.94
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-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 53238210) is N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide.

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

The canonical SMILES for N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)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]-4-(trifluoromethyl)benzenesulfonamide?

The InChIKey is VYWPIWIONRKEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClF5N4O3S/c21-18-14-11(7-27-19(14)29-8-28-18)17(31)15-12(22)5-6-13(16(15)23)30-34(32,33)10-3-1-9(2-4-10)20(24,25)26/h1-8,30H,(H,27,28,29).

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

N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 516.84 g/mol, XLogP of 4.94, 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-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 53238210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 53238210 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.