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

C22H13Cl2F2N7O2S — CID 57344893

IUPAC3,4-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)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H13Cl2F2N7O2S/c23-13-4-3-11(8-14(13)24)36(34,35)33-16-6-5-15(25)19(17(16)26)32-21-12(2-1-7-27-21)18-20-22(30-9-28-18)31-10-29-20/h1-10,33H,(H,27,32)(H,28,29,30,31)
InChIKeyNUQZQAPNDMNLLN-UHFFFAOYSA-N
MW548.36 g/mol
LogP5.54
Rot. Bonds6

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

3,4-dichloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide (PubChem CID 57344893) has the molecular formula C22H13Cl2F2N7O2S and a molecular weight of 548.36 g/mol. Its IUPAC name is 3,4-dichloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide
PubChem CID57344893
Molecular FormulaC22H13Cl2F2N7O2S
Molecular Weight548.36 g/mol
Exact Mass547.02
IUPAC Name3,4-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)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H13Cl2F2N7O2S/c23-13-4-3-11(8-14(13)24)36(34,35)33-16-6-5-15(25)19(17(16)26)32-21-12(2-1-7-27-21)18-20-22(30-9-28-18)31-10-29-20/h1-10,33H,(H,27,32)(H,28,29,30,31)
InChIKeyNUQZQAPNDMNLLN-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 3,4-dichloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide (CID 57344893) is 3,4-dichloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-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)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide?
The InChIKey is NUQZQAPNDMNLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2F2N7O2S/c23-13-4-3-11(8-14(13)24)36(34,35)33-16-6-5-15(25)19(17(16)26)32-21-12(2-1-7-27-21)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 3,4-dichloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide?
3,4-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 3,4-dichloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 57344893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).