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

C18H12ClF3N6O2S — CID 71538955

IUPACN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide
SMILESNc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4Cl)cc3)cnc12
InChIInChI=1S/C18H12ClF3N6O2S/c19-12-7-10(18(20,21)22)3-6-14(12)31(29,30)28-11-4-1-9(2-5-11)13-8-24-15-16(23)26-27-17(15)25-13/h1-8,28H,(H3,23,25,26,27)
InChIKeyADFDYZAYSAIYHV-UHFFFAOYSA-N
MW468.85 g/mol
LogP4.08
Rot. Bonds4

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

N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 71538955) has the molecular formula C18H12ClF3N6O2S and a molecular weight of 468.85 g/mol. Its IUPAC name is N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide
PubChem CID71538955
Molecular FormulaC18H12ClF3N6O2S
Molecular Weight468.85 g/mol
Exact Mass468.04
IUPAC NameN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide
SMILESNc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4Cl)cc3)cnc12
InChIInChI=1S/C18H12ClF3N6O2S/c19-12-7-10(18(20,21)22)3-6-14(12)31(29,30)28-11-4-1-9(2-5-11)13-8-24-15-16(23)26-27-17(15)25-13/h1-8,28H,(H3,23,25,26,27)
InChIKeyADFDYZAYSAIYHV-UHFFFAOYSA-N
XLogP4.08
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.85
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Sgk1-IN-1
CID 71506845
Sgk1-IN-2
CID 71537261
N-(2-Chloro-5-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)benzenesulfonamide
CID 141461656
N-[2-chloro-5-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 141461667
N-[2-chloro-5-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 141461669
N-(5-(2-aminoimidazo[1,2-b]pyridazin-6-yl)-2-chloropyridin-3-yl)-4-fluorobenzenesulfonamide
CID 44125256
SGK1 inhibitor
CID 71536970
2,5-dichloro-N-[4-(1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
CID 71537258
2,5-dichloro-N-[2-fluoro-4-(1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
CID 71537259
2,3-dichloro-N-[2-fluoro-4-(1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
CID 71537260
N-[4-(3-amino-1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-chloro-2-hydrazinylbenzenesulfonamide
CID 71537262
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)-2-fluorophenyl]-5-chloro-2-fluorobenzenesulfonamide
CID 71537263

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-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide (CID 71538955) is N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide is Nc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4ccc(C(F)(F)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-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ADFDYZAYSAIYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N6O2S/c19-12-7-10(18(20,21)22)3-6-14(12)31(29,30)28-11-4-1-9(2-5-11)13-8-24-15-16(23)26-27-17(15)25-13/h1-8,28H,(H3,23,25,26,27).
What are the key properties of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide?
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 468.85 g/mol, XLogP of 4.08, 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-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 71538955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).