3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide

C22H14ClF2N7O2S — CID 57343974

About 3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide

3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide (PubChem CID 57343974) has the molecular formula C22H14ClF2N7O2S and a molecular weight of 513.92 g/mol. Its IUPAC name is 3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide
• PubChem CID: 57343974
• Molecular Formula: C22H14ClF2N7O2S
• Molecular Weight: 513.92 g/mol
• Exact Mass: 513.06
• IUPAC Name: 3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1cccc(Cl)c1
• InChI: InChI=1S/C22H14ClF2N7O2S/c23-12-3-1-4-13(9-12)35(33,34)32-16-7-6-15(24)19(17(16)25)31-21-14(5-2-8-26-21)18-20-22(29-10-27-18)30-11-28-20/h1-11,32H,(H,26,31)(H,27,28,29,30)
• InChIKey: TUORYODHIROMIM-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.92
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide?

The IUPAC name of 3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide (CID 57343974) is 3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide.

What is the SMILES notation for 3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide?

The canonical SMILES for 3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1cccc(Cl)c1.

What is the InChIKey of 3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide?

The InChIKey is TUORYODHIROMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF2N7O2S/c23-12-3-1-4-13(9-12)35(33,34)32-16-7-6-15(24)19(17(16)25)31-21-14(5-2-8-26-21)18-20-22(29-10-27-18)30-11-28-20/h1-11,32H,(H,26,31)(H,27,28,29,30).

What are the key properties of 3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide?

3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide has a molecular weight of 513.92 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 57343974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).