2,5-dichloro-N-[2-fluoro-4-(1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide

C17H10Cl2FN5O2S — CID 71537259

IUPAC2,5-dichloro-N-[2-fluoro-4-(1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2cnc3cn[nH]c3n2)cc1F)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H10Cl2FN5O2S/c18-10-2-3-11(19)16(6-10)28(26,27)25-13-4-1-9(5-12(13)20)14-7-21-15-8-22-24-17(15)23-14/h1-8,25H,(H,22,23,24)
InChIKeyXPTVVTRLVZNJAA-UHFFFAOYSA-N
MW438.27 g/mol
LogP4.27
Rot. Bonds4

About 2,5-dichloro-N-[2-fluoro-4-(1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide

2,5-dichloro-N-[2-fluoro-4-(1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide (PubChem CID 71537259) has the molecular formula C17H10Cl2FN5O2S and a molecular weight of 438.27 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-fluoro-4-(1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[2-fluoro-4-(1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
PubChem CID71537259
Molecular FormulaC17H10Cl2FN5O2S
Molecular Weight438.27 g/mol
Exact Mass436.99
IUPAC Name2,5-dichloro-N-[2-fluoro-4-(1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2cnc3cn[nH]c3n2)cc1F)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H10Cl2FN5O2S/c18-10-2-3-11(19)16(6-10)28(26,27)25-13-4-1-9(5-12(13)20)14-7-21-15-8-22-24-17(15)23-14/h1-8,25H,(H,22,23,24)
InChIKeyXPTVVTRLVZNJAA-UHFFFAOYSA-N
XLogP4.27
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-fluoro-4-(1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[2-fluoro-4-(1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide (CID 71537259) is 2,5-dichloro-N-[2-fluoro-4-(1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[2-fluoro-4-(1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[2-fluoro-4-(1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(-c2cnc3cn[nH]c3n2)cc1F)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-[2-fluoro-4-(1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide?
The InChIKey is XPTVVTRLVZNJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2FN5O2S/c18-10-2-3-11(19)16(6-10)28(26,27)25-13-4-1-9(5-12(13)20)14-7-21-15-8-22-24-17(15)23-14/h1-8,25H,(H,22,23,24).
What are the key properties of 2,5-dichloro-N-[2-fluoro-4-(1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide?
2,5-dichloro-N-[2-fluoro-4-(1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide has a molecular weight of 438.27 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[2-fluoro-4-(1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 71537259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).