N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide

C19H15N7O3S — CID 71534719

IUPACN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide
SMILESCOc1ccc(C#N)c(S(=O)(=O)Nc2ccc(-c3cnc4c(N)[nH]nc4n3)cc2)c1
InChIInChI=1S/C19H15N7O3S/c1-29-14-7-4-12(9-20)16(8-14)30(27,28)26-13-5-2-11(3-6-13)15-10-22-17-18(21)24-25-19(17)23-15/h2-8,10,26H,1H3,(H3,21,23,24,25)
InChIKeyWGDISKHJLCXFQH-UHFFFAOYSA-N
MW421.44 g/mol
LogP2.28
Rot. Bonds5

About N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide

N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide (PubChem CID 71534719) has the molecular formula C19H15N7O3S and a molecular weight of 421.44 g/mol. Its IUPAC name is N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide
PubChem CID71534719
Molecular FormulaC19H15N7O3S
Molecular Weight421.44 g/mol
Exact Mass421.10
IUPAC NameN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide
SMILESCOc1ccc(C#N)c(S(=O)(=O)Nc2ccc(-c3cnc4c(N)[nH]nc4n3)cc2)c1
InChIInChI=1S/C19H15N7O3S/c1-29-14-7-4-12(9-20)16(8-14)30(27,28)26-13-5-2-11(3-6-13)15-10-22-17-18(21)24-25-19(17)23-15/h2-8,10,26H,1H3,(H3,21,23,24,25)
InChIKeyWGDISKHJLCXFQH-UHFFFAOYSA-N
XLogP2.28
TPSA159.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[[3-(4-Methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzenesulfonamide
CID 44530410
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide
CID 71534721
2-chloro-5-methoxy-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
CID 71537836
N-[4-(3-amino-1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-5-methoxybenzenesulfonamide
CID 71537838
N-[4-(3-amino-4-cyclopropyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide
CID 86268372
N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]-3-methoxybenzenesulfonamide
CID 154634913
N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide
CID 154634920
US9718825, Example 527
CID 86269607
3-cyano-N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide
CID 155565690
4-[[2-Amino-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide
CID 162396021
US9718825, Example 533
CID 90421653
US9718825, Example 104
CID 136213129

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide?
The IUPAC name of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide (CID 71534719) is N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide is COc1ccc(C#N)c(S(=O)(=O)Nc2ccc(-c3cnc4c(N)[nH]nc4n3)cc2)c1.
What is the InChIKey of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide?
The InChIKey is WGDISKHJLCXFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O3S/c1-29-14-7-4-12(9-20)16(8-14)30(27,28)26-13-5-2-11(3-6-13)15-10-22-17-18(21)24-25-19(17)23-15/h2-8,10,26H,1H3,(H3,21,23,24,25).
What are the key properties of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide?
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methoxybenzenesulfonamide has a molecular weight of 421.44 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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-cyano-5-methoxybenzenesulfonamide is sourced from PubChem (CID 71534719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).