N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-4-fluorobenzenesulfonamide

C17H12ClFN6O2S — CID 89464332

IUPACN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-4-fluorobenzenesulfonamide
SMILESNc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4ccc(F)cc4Cl)cc3)cnc12
InChIInChI=1S/C17H12ClFN6O2S/c18-12-7-10(19)3-6-14(12)28(26,27)25-11-4-1-9(2-5-11)13-8-21-15-16(20)23-24-17(15)22-13/h1-8,25H,(H3,20,22,23,24)
InChIKeyJHORSFVHOYAHHK-UHFFFAOYSA-N
MW418.84 g/mol
LogP3.20
Rot. Bonds4

About N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-4-fluorobenzenesulfonamide

N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-4-fluorobenzenesulfonamide (PubChem CID 89464332) has the molecular formula C17H12ClFN6O2S and a molecular weight of 418.84 g/mol. Its IUPAC name is N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-4-fluorobenzenesulfonamide
PubChem CID89464332
Molecular FormulaC17H12ClFN6O2S
Molecular Weight418.84 g/mol
Exact Mass418.04
IUPAC NameN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-4-fluorobenzenesulfonamide
SMILESNc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4ccc(F)cc4Cl)cc3)cnc12
InChIInChI=1S/C17H12ClFN6O2S/c18-12-7-10(19)3-6-14(12)28(26,27)25-11-4-1-9(2-5-11)13-8-21-15-16(20)23-24-17(15)22-13/h1-8,25H,(H3,20,22,23,24)
InChIKeyJHORSFVHOYAHHK-UHFFFAOYSA-N
XLogP3.20
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 53.20
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)phenyl]-2-chloro-4-fluorobenzenesulfonamide?
The IUPAC name of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-4-fluorobenzenesulfonamide (CID 89464332) is N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-4-fluorobenzenesulfonamide is Nc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4ccc(F)cc4Cl)cc3)cnc12.
What is the InChIKey of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-4-fluorobenzenesulfonamide?
The InChIKey is JHORSFVHOYAHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN6O2S/c18-12-7-10(19)3-6-14(12)28(26,27)25-11-4-1-9(2-5-11)13-8-21-15-16(20)23-24-17(15)22-13/h1-8,25H,(H3,20,22,23,24).
What are the key properties of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-4-fluorobenzenesulfonamide?
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-4-fluorobenzenesulfonamide has a molecular weight of 418.84 g/mol, XLogP of 3.20, 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)phenyl]-2-chloro-4-fluorobenzenesulfonamide is sourced from PubChem (CID 89464332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).