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

C23H16ClF2N7O2S — CID 57344996

IUPAC3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F
InChIInChI=1S/C23H16ClF2N7O2S/c1-12-14(24)5-2-6-17(12)36(34,35)33-16-8-7-15(25)20(18(16)26)32-22-13(4-3-9-27-22)19-21-23(30-10-28-19)31-11-29-21/h2-11,33H,1H3,(H,27,32)(H,28,29,30,31)
InChIKeyXTFGLALDZROXLK-UHFFFAOYSA-N
MW527.94 g/mol
LogP5.20
Rot. Bonds6

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

3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide (PubChem CID 57344996) has the molecular formula C23H16ClF2N7O2S and a molecular weight of 527.94 g/mol. Its IUPAC name is 3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide
PubChem CID57344996
Molecular FormulaC23H16ClF2N7O2S
Molecular Weight527.94 g/mol
Exact Mass527.07
IUPAC Name3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F
InChIInChI=1S/C23H16ClF2N7O2S/c1-12-14(24)5-2-6-17(12)36(34,35)33-16-8-7-15(25)20(18(16)26)32-22-13(4-3-9-27-22)19-21-23(30-10-28-19)31-11-29-21/h2-11,33H,1H3,(H,27,32)(H,28,29,30,31)
InChIKeyXTFGLALDZROXLK-UHFFFAOYSA-N
XLogP5.20
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.94
LogP ≤ 55.20
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-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide (CID 57344996) is 3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F.
What is the InChIKey of 3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide?
The InChIKey is XTFGLALDZROXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N7O2S/c1-12-14(24)5-2-6-17(12)36(34,35)33-16-8-7-15(25)20(18(16)26)32-22-13(4-3-9-27-22)19-21-23(30-10-28-19)31-11-29-21/h2-11,33H,1H3,(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-methylbenzenesulfonamide?
3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide has a molecular weight of 527.94 g/mol, XLogP of 5.20, 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-methylbenzenesulfonamide is sourced from PubChem (CID 57344996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).