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

C22H15F2N7O2S — CID 57343766

IUPACN-[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)c1ccccc1
InChIInChI=1S/C22H15F2N7O2S/c23-15-8-9-16(31-34(32,33)13-5-2-1-3-6-13)17(24)19(15)30-21-14(7-4-10-25-21)18-20-22(28-11-26-18)29-12-27-20/h1-12,31H,(H,25,30)(H,26,27,28,29)
InChIKeyUHPAFPKCOMSYMO-UHFFFAOYSA-N
MW479.47 g/mol
LogP4.24
Rot. Bonds6

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

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide (PubChem CID 57343766) has the molecular formula C22H15F2N7O2S and a molecular weight of 479.47 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide
PubChem CID57343766
Molecular FormulaC22H15F2N7O2S
Molecular Weight479.47 g/mol
Exact Mass479.10
IUPAC NameN-[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)c1ccccc1
InChIInChI=1S/C22H15F2N7O2S/c23-15-8-9-16(31-34(32,33)13-5-2-1-3-6-13)17(24)19(15)30-21-14(7-4-10-25-21)18-20-22(28-11-26-18)29-12-27-20/h1-12,31H,(H,25,30)(H,26,27,28,29)
InChIKeyUHPAFPKCOMSYMO-UHFFFAOYSA-N
XLogP4.24
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

pan-RAF Inhibitor XP-102
CID 60152613
DB-02197
CID 5288527
N-(2-(dimethylamino)ethyl)-4-((4-(imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-yl)amino)benzene-1-sulfonamide
CID 6539027
6-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538774
4-[(4-{2-Methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]benzene-1-sulfonamide
CID 6539011
Sulfonamide deriv. 3a
CID 6539024
Sulfonamide deriv. 3e
CID 6539028
4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyridine
CID 11011717
1-[4-Methyl-1-(Methylsulfonyl)piperidin-4-Yl]-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973424
CDK2 inhibitor 73
CID 123132899
N-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-3-yl]benzenesulphonamide
CID 23652981
N-[2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]ethyl]methanesulfonamide
CID 44431997

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide (CID 57343766) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 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)c1ccccc1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide?
The InChIKey is UHPAFPKCOMSYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N7O2S/c23-15-8-9-16(31-34(32,33)13-5-2-1-3-6-13)17(24)19(15)30-21-14(7-4-10-25-21)18-20-22(28-11-26-18)29-12-27-20/h1-12,31H,(H,25,30)(H,26,27,28,29).
What are the key properties of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide?
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide has a molecular weight of 479.47 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 57343766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).