3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide

C28H24ClF2N7O3S — CID 86702957

IUPAC3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F
InChIInChI=1S/C28H24ClF2N7O3S/c1-16-18(29)7-4-8-21(16)42(39,40)37-20-11-10-19(30)25(23(20)31)36-27-17(6-5-12-32-27)24-26-28(34-14-33-24)38(15-35-26)22-9-2-3-13-41-22/h4-8,10-12,14-15,22,37H,2-3,9,13H2,1H3,(H,32,36)
InChIKeyKHRHFPAQBFSHJC-UHFFFAOYSA-N
MW612.06 g/mol
LogP6.37
Rot. Bonds7

About 3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide

3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide (PubChem CID 86702957) has the molecular formula C28H24ClF2N7O3S and a molecular weight of 612.06 g/mol. Its IUPAC name is 3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide
PubChem CID86702957
Molecular FormulaC28H24ClF2N7O3S
Molecular Weight612.06 g/mol
Exact Mass611.13
IUPAC Name3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F
InChIInChI=1S/C28H24ClF2N7O3S/c1-16-18(29)7-4-8-21(16)42(39,40)37-20-11-10-19(30)25(23(20)31)36-27-17(6-5-12-32-27)24-26-28(34-14-33-24)38(15-35-26)22-9-2-3-13-41-22/h4-8,10-12,14-15,22,37H,2-3,9,13H2,1H3,(H,32,36)
InChIKeyKHRHFPAQBFSHJC-UHFFFAOYSA-N
XLogP6.37
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.06
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide (CID 86702957) is 3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F.
What is the InChIKey of 3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide?
The InChIKey is KHRHFPAQBFSHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF2N7O3S/c1-16-18(29)7-4-8-21(16)42(39,40)37-20-11-10-19(30)25(23(20)31)36-27-17(6-5-12-32-27)24-26-28(34-14-33-24)38(15-35-26)22-9-2-3-13-41-22/h4-8,10-12,14-15,22,37H,2-3,9,13H2,1H3,(H,32,36).
What are the key properties of 3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide?
3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide has a molecular weight of 612.06 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 86702957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).