5-chloro-2,4-difluoro-N-(1H-pyrazolo[3,4-b]pyrazin-3-yl)benzenesulfonamide

C11H6ClF2N5O2S — CID 141318155

IUPAC5-chloro-2,4-difluoro-N-(1H-pyrazolo[3,4-b]pyrazin-3-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1n[nH]c2nccnc12)c1cc(Cl)c(F)cc1F
InChIInChI=1S/C11H6ClF2N5O2S/c12-5-3-8(7(14)4-6(5)13)22(20,21)19-11-9-10(17-18-11)16-2-1-15-9/h1-4H,(H2,16,17,18,19)
InChIKeySSZLHLFQTVMOSR-UHFFFAOYSA-N
MW345.72 g/mol
LogP2.09
Rot. Bonds3

About 5-chloro-2,4-difluoro-N-(1H-pyrazolo[3,4-b]pyrazin-3-yl)benzenesulfonamide

5-chloro-2,4-difluoro-N-(1H-pyrazolo[3,4-b]pyrazin-3-yl)benzenesulfonamide (PubChem CID 141318155) has the molecular formula C11H6ClF2N5O2S and a molecular weight of 345.72 g/mol. Its IUPAC name is 5-chloro-2,4-difluoro-N-(1H-pyrazolo[3,4-b]pyrazin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2,4-difluoro-N-(1H-pyrazolo[3,4-b]pyrazin-3-yl)benzenesulfonamide
PubChem CID141318155
Molecular FormulaC11H6ClF2N5O2S
Molecular Weight345.72 g/mol
Exact Mass344.99
IUPAC Name5-chloro-2,4-difluoro-N-(1H-pyrazolo[3,4-b]pyrazin-3-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1n[nH]c2nccnc12)c1cc(Cl)c(F)cc1F
InChIInChI=1S/C11H6ClF2N5O2S/c12-5-3-8(7(14)4-6(5)13)22(20,21)19-11-9-10(17-18-11)16-2-1-15-9/h1-4H,(H2,16,17,18,19)
InChIKeySSZLHLFQTVMOSR-UHFFFAOYSA-N
XLogP2.09
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.72
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,4-difluoro-N-(1H-pyrazolo[3,4-b]pyrazin-3-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2,4-difluoro-N-(1H-pyrazolo[3,4-b]pyrazin-3-yl)benzenesulfonamide (CID 141318155) is 5-chloro-2,4-difluoro-N-(1H-pyrazolo[3,4-b]pyrazin-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2,4-difluoro-N-(1H-pyrazolo[3,4-b]pyrazin-3-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2,4-difluoro-N-(1H-pyrazolo[3,4-b]pyrazin-3-yl)benzenesulfonamide is O=S(=O)(Nc1n[nH]c2nccnc12)c1cc(Cl)c(F)cc1F.
What is the InChIKey of 5-chloro-2,4-difluoro-N-(1H-pyrazolo[3,4-b]pyrazin-3-yl)benzenesulfonamide?
The InChIKey is SSZLHLFQTVMOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF2N5O2S/c12-5-3-8(7(14)4-6(5)13)22(20,21)19-11-9-10(17-18-11)16-2-1-15-9/h1-4H,(H2,16,17,18,19).
What are the key properties of 5-chloro-2,4-difluoro-N-(1H-pyrazolo[3,4-b]pyrazin-3-yl)benzenesulfonamide?
5-chloro-2,4-difluoro-N-(1H-pyrazolo[3,4-b]pyrazin-3-yl)benzenesulfonamide has a molecular weight of 345.72 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,4-difluoro-N-(1H-pyrazolo[3,4-b]pyrazin-3-yl)benzenesulfonamide is sourced from PubChem (CID 141318155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).