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

C20H16N6O2S — CID 71537834

IUPAC2-cyano-5-methyl-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(C#N)c(S(=O)(=O)Nc2ccc(-c3cnc4c(C)[nH]nc4n3)cc2)c1
InChIInChI=1S/C20H16N6O2S/c1-12-3-4-15(10-21)18(9-12)29(27,28)26-16-7-5-14(6-8-16)17-11-22-19-13(2)24-25-20(19)23-17/h3-9,11,26H,1-2H3,(H,23,24,25)
InChIKeyBJRYMGKNXLWDQJ-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.31
Rot. Bonds4

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

2-cyano-5-methyl-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide (PubChem CID 71537834) has the molecular formula C20H16N6O2S and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-cyano-5-methyl-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-5-methyl-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
PubChem CID71537834
Molecular FormulaC20H16N6O2S
Molecular Weight404.46 g/mol
Exact Mass404.11
IUPAC Name2-cyano-5-methyl-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(C#N)c(S(=O)(=O)Nc2ccc(-c3cnc4c(C)[nH]nc4n3)cc2)c1
InChIInChI=1S/C20H16N6O2S/c1-12-3-4-15(10-21)18(9-12)29(27,28)26-16-7-5-14(6-8-16)17-11-22-19-13(2)24-25-20(19)23-17/h3-9,11,26H,1-2H3,(H,23,24,25)
InChIKeyBJRYMGKNXLWDQJ-UHFFFAOYSA-N
XLogP3.31
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-methyl-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2-cyano-5-methyl-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide (CID 71537834) is 2-cyano-5-methyl-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-cyano-5-methyl-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-cyano-5-methyl-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide is Cc1ccc(C#N)c(S(=O)(=O)Nc2ccc(-c3cnc4c(C)[nH]nc4n3)cc2)c1.
What is the InChIKey of 2-cyano-5-methyl-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide?
The InChIKey is BJRYMGKNXLWDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2S/c1-12-3-4-15(10-21)18(9-12)29(27,28)26-16-7-5-14(6-8-16)17-11-22-19-13(2)24-25-20(19)23-17/h3-9,11,26H,1-2H3,(H,23,24,25).
What are the key properties of 2-cyano-5-methyl-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide?
2-cyano-5-methyl-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide has a molecular weight of 404.46 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-methyl-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 71537834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).