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

C22H14ClF2N7O2S — CID 57343974

IUPAC3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1cccc(Cl)c1
InChIInChI=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)
InChIKeyTUORYODHIROMIM-UHFFFAOYSA-N
MW513.92 g/mol
LogP4.89
Rot. Bonds6

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 Name3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide
PubChem CID57343974
Molecular FormulaC22H14ClF2N7O2S
Molecular Weight513.92 g/mol
Exact Mass513.06
IUPAC Name3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1cccc(Cl)c1
InChIInChI=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)
InChIKeyTUORYODHIROMIM-UHFFFAOYSA-N
XLogP4.89
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.92
LogP ≤ 54.89
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]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).