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

C27H22ClF2N7O3S — CID 86702979

IUPAC3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F)c1cccc(Cl)c1
InChIInChI=1S/C27H22ClF2N7O3S/c28-16-5-3-6-17(13-16)41(38,39)36-20-10-9-19(29)24(22(20)30)35-26-18(7-4-11-31-26)23-25-27(33-14-32-23)37(15-34-25)21-8-1-2-12-40-21/h3-7,9-11,13-15,21,36H,1-2,8,12H2,(H,31,35)
InChIKeyNNVCZUOMBXKCFQ-UHFFFAOYSA-N
MW598.04 g/mol
LogP6.06
Rot. Bonds7

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

3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]benzenesulfonamide (PubChem CID 86702979) has the molecular formula C27H22ClF2N7O3S and a molecular weight of 598.04 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]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]benzenesulfonamide
PubChem CID86702979
Molecular FormulaC27H22ClF2N7O3S
Molecular Weight598.04 g/mol
Exact Mass597.12
IUPAC Name3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F)c1cccc(Cl)c1
InChIInChI=1S/C27H22ClF2N7O3S/c28-16-5-3-6-17(13-16)41(38,39)36-20-10-9-19(29)24(22(20)30)35-26-18(7-4-11-31-26)23-25-27(33-14-32-23)37(15-34-25)21-8-1-2-12-40-21/h3-7,9-11,13-15,21,36H,1-2,8,12H2,(H,31,35)
InChIKeyNNVCZUOMBXKCFQ-UHFFFAOYSA-N
XLogP6.06
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.04
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]benzenesulfonamide (CID 86702979) is 3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]benzenesulfonamide.
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]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]benzenesulfonamide?
The InChIKey is NNVCZUOMBXKCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF2N7O3S/c28-16-5-3-6-17(13-16)41(38,39)36-20-10-9-19(29)24(22(20)30)35-26-18(7-4-11-31-26)23-25-27(33-14-32-23)37(15-34-25)21-8-1-2-12-40-21/h3-7,9-11,13-15,21,36H,1-2,8,12H2,(H,31,35).
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]benzenesulfonamide?
3-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]benzenesulfonamide has a molecular weight of 598.04 g/mol, XLogP of 6.06, 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]benzenesulfonamide is sourced from PubChem (CID 86702979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).