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

C22H13Cl2F2N7O2S — CID 57343765

IUPAC2,3-dichloro-N-[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)c1cccc(Cl)c1Cl
InChIInChI=1S/C22H13Cl2F2N7O2S/c23-12-4-1-5-15(16(12)24)36(34,35)33-14-7-6-13(25)19(17(14)26)32-21-11(3-2-8-27-21)18-20-22(30-9-28-18)31-10-29-20/h1-10,33H,(H,27,32)(H,28,29,30,31)
InChIKeyOXDIFBAVMNZPAH-UHFFFAOYSA-N
MW548.36 g/mol
LogP5.54
Rot. Bonds6

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

2,3-dichloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide (PubChem CID 57343765) has the molecular formula C22H13Cl2F2N7O2S and a molecular weight of 548.36 g/mol. Its IUPAC name is 2,3-dichloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3-dichloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide
PubChem CID57343765
Molecular FormulaC22H13Cl2F2N7O2S
Molecular Weight548.36 g/mol
Exact Mass547.02
IUPAC Name2,3-dichloro-N-[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)c1cccc(Cl)c1Cl
InChIInChI=1S/C22H13Cl2F2N7O2S/c23-12-4-1-5-15(16(12)24)36(34,35)33-14-7-6-13(25)19(17(14)26)32-21-11(3-2-8-27-21)18-20-22(30-9-28-18)31-10-29-20/h1-10,33H,(H,27,32)(H,28,29,30,31)
InChIKeyOXDIFBAVMNZPAH-UHFFFAOYSA-N
XLogP5.54
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.36
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 2,3-dichloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide (CID 57343765) is 2,3-dichloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,3-dichloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 2,3-dichloro-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)c1cccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide?
The InChIKey is OXDIFBAVMNZPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2F2N7O2S/c23-12-4-1-5-15(16(12)24)36(34,35)33-14-7-6-13(25)19(17(14)26)32-21-11(3-2-8-27-21)18-20-22(30-9-28-18)31-10-29-20/h1-10,33H,(H,27,32)(H,28,29,30,31).
What are the key properties of 2,3-dichloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide?
2,3-dichloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide has a molecular weight of 548.36 g/mol, XLogP of 5.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 57343765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).