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

C₂₀H₁₂ClF₃N₄O₃S — CID 88937186

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

N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(fluoromethyl)benzenesulfonamide (PubChem CID 88937186) has the molecular formula C₂₀H₁₂ClF₃N₄O₃S and a molecular weight of 480.86 g/mol. Its IUPAC name is N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(fluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(fluoromethyl)benzenesulfonamide
• PubChem CID: 88937186
• Molecular Formula: C₂₀H₁₂ClF₃N₄O₃S
• Molecular Weight: 480.86 g/mol
• Exact Mass: 480.03
• IUPAC Name: N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(fluoromethyl)benzenesulfonamide
• SMILES: O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(CF)cc2)c1F)c1c[nH]c2ncnc(Cl)c12
• InChI: InChI=1S/C20H12ClF3N4O3S/c21-19-15-12(8-25-20(15)27-9-26-19)18(29)16-13(23)5-6-14(17(16)24)28-32(30,31)11-3-1-10(7-22)2-4-11/h1-6,8-9,28H,7H2,(H,25,26,27)
• InChIKey: VHLNZWZQGQUNJG-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.86
LogP ≤ 5	4.39
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-(fluoromethyl)benzenesulfonamide?

The IUPAC name of N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(fluoromethyl)benzenesulfonamide (CID 88937186) is N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(fluoromethyl)benzenesulfonamide.

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

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

The InChIKey is VHLNZWZQGQUNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N4O3S/c21-19-15-12(8-25-20(15)27-9-26-19)18(29)16-13(23)5-6-14(17(16)24)28-32(30,31)11-3-1-10(7-22)2-4-11/h1-6,8-9,28H,7H2,(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]-4-(fluoromethyl)benzenesulfonamide?

N-[3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-2,4-difluorophenyl]-4-(fluoromethyl)benzenesulfonamide has a molecular weight of 480.86 g/mol, XLogP of 4.39, 6 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-(fluoromethyl)benzenesulfonamide is sourced from PubChem (CID 88937186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 88937186 — identifiers, structure, computed properties (public domain)

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