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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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).