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

C23H14F5N7O2S — CID 57344793

IUPACN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H14F5N7O2S/c24-15-7-8-16(35-38(36,37)13-5-3-12(4-6-13)23(26,27)28)17(25)19(15)34-21-14(2-1-9-29-21)18-20-22(32-10-30-18)33-11-31-20/h1-11,35H,(H,29,34)(H,30,31,32,33)
InChIKeyOSQGVCTZCJJOFF-UHFFFAOYSA-N
MW547.47 g/mol
LogP5.26
Rot. Bonds6

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

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 57344793) has the molecular formula C23H14F5N7O2S and a molecular weight of 547.47 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID57344793
Molecular FormulaC23H14F5N7O2S
Molecular Weight547.47 g/mol
Exact Mass547.08
IUPAC NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H14F5N7O2S/c24-15-7-8-16(35-38(36,37)13-5-3-12(4-6-13)23(26,27)28)17(25)19(15)34-21-14(2-1-9-29-21)18-20-22(32-10-30-18)33-11-31-20/h1-11,35H,(H,29,34)(H,30,31,32,33)
InChIKeyOSQGVCTZCJJOFF-UHFFFAOYSA-N
XLogP5.26
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.47
LogP ≤ 55.26
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]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 57344793) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OSQGVCTZCJJOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F5N7O2S/c24-15-7-8-16(35-38(36,37)13-5-3-12(4-6-13)23(26,27)28)17(25)19(15)34-21-14(2-1-9-29-21)18-20-22(32-10-30-18)33-11-31-20/h1-11,35H,(H,29,34)(H,30,31,32,33).
What are the key properties of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 547.47 g/mol, XLogP of 5.26, 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]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 57344793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).