N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)-2-fluorophenyl]-2,5-dichlorobenzenesulfonamide

C17H11Cl2FN6O2S — CID 71537540

IUPACN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)-2-fluorophenyl]-2,5-dichlorobenzenesulfonamide
SMILESNc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)c(F)c3)cnc12
InChIInChI=1S/C17H11Cl2FN6O2S/c18-9-2-3-10(19)14(6-9)29(27,28)26-12-4-1-8(5-11(12)20)13-7-22-15-16(21)24-25-17(15)23-13/h1-7,26H,(H3,21,23,24,25)
InChIKeyXULSDVPRNXYOBS-UHFFFAOYSA-N
MW453.29 g/mol
LogP3.85
Rot. Bonds4

About N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)-2-fluorophenyl]-2,5-dichlorobenzenesulfonamide

N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)-2-fluorophenyl]-2,5-dichlorobenzenesulfonamide (PubChem CID 71537540) has the molecular formula C17H11Cl2FN6O2S and a molecular weight of 453.29 g/mol. Its IUPAC name is N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)-2-fluorophenyl]-2,5-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)-2-fluorophenyl]-2,5-dichlorobenzenesulfonamide
PubChem CID71537540
Molecular FormulaC17H11Cl2FN6O2S
Molecular Weight453.29 g/mol
Exact Mass452.00
IUPAC NameN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)-2-fluorophenyl]-2,5-dichlorobenzenesulfonamide
SMILESNc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)c(F)c3)cnc12
InChIInChI=1S/C17H11Cl2FN6O2S/c18-9-2-3-10(19)14(6-9)29(27,28)26-12-4-1-8(5-11(12)20)13-7-22-15-16(21)24-25-17(15)23-13/h1-7,26H,(H3,21,23,24,25)
InChIKeyXULSDVPRNXYOBS-UHFFFAOYSA-N
XLogP3.85
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)-2-fluorophenyl]-2,5-dichlorobenzenesulfonamide?
The IUPAC name of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)-2-fluorophenyl]-2,5-dichlorobenzenesulfonamide (CID 71537540) is N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)-2-fluorophenyl]-2,5-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)-2-fluorophenyl]-2,5-dichlorobenzenesulfonamide?
The canonical SMILES for N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)-2-fluorophenyl]-2,5-dichlorobenzenesulfonamide is Nc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)c(F)c3)cnc12.
What is the InChIKey of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)-2-fluorophenyl]-2,5-dichlorobenzenesulfonamide?
The InChIKey is XULSDVPRNXYOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FN6O2S/c18-9-2-3-10(19)14(6-9)29(27,28)26-12-4-1-8(5-11(12)20)13-7-22-15-16(21)24-25-17(15)23-13/h1-7,26H,(H3,21,23,24,25).
What are the key properties of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)-2-fluorophenyl]-2,5-dichlorobenzenesulfonamide?
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)-2-fluorophenyl]-2,5-dichlorobenzenesulfonamide has a molecular weight of 453.29 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)-2-fluorophenyl]-2,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 71537540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).