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

C22H13ClF3N7O2S — CID 57345327

IUPAC3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1cccc(Cl)c1F
InChIInChI=1S/C22H13ClF3N7O2S/c23-12-4-1-5-15(16(12)25)36(34,35)33-14-7-6-13(24)19(17(14)26)32-21-11(3-2-8-27-21)18-20-22(30-9-28-18)31-10-29-20/h1-10,33H,(H,27,32)(H,28,29,30,31)
InChIKeyPXGZTGOCMAAVGO-UHFFFAOYSA-N
MW531.91 g/mol
LogP5.03
Rot. Bonds6

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

3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-fluorobenzenesulfonamide (PubChem CID 57345327) has the molecular formula C22H13ClF3N7O2S and a molecular weight of 531.91 g/mol. Its IUPAC name is 3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-fluorobenzenesulfonamide
PubChem CID57345327
Molecular FormulaC22H13ClF3N7O2S
Molecular Weight531.91 g/mol
Exact Mass531.05
IUPAC Name3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1cccc(Cl)c1F
InChIInChI=1S/C22H13ClF3N7O2S/c23-12-4-1-5-15(16(12)25)36(34,35)33-14-7-6-13(24)19(17(14)26)32-21-11(3-2-8-27-21)18-20-22(30-9-28-18)31-10-29-20/h1-10,33H,(H,27,32)(H,28,29,30,31)
InChIKeyPXGZTGOCMAAVGO-UHFFFAOYSA-N
XLogP5.03
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.91
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]-2-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-fluorobenzenesulfonamide (CID 57345327) is 3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-fluorobenzenesulfonamide is O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1cccc(Cl)c1F.
What is the InChIKey of 3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-fluorobenzenesulfonamide?
The InChIKey is PXGZTGOCMAAVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3N7O2S/c23-12-4-1-5-15(16(12)25)36(34,35)33-14-7-6-13(24)19(17(14)26)32-21-11(3-2-8-27-21)18-20-22(30-9-28-18)31-10-29-20/h1-10,33H,(H,27,32)(H,28,29,30,31).
What are the key properties of 3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-fluorobenzenesulfonamide?
3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-fluorobenzenesulfonamide has a molecular weight of 531.91 g/mol, XLogP of 5.03, 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]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 57345327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).