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

C21H18N6O2S — CID 89464727

IUPAC2-cyano-N-[4-(3-ethyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-methylbenzenesulfonamide
SMILESCCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(C)ccc4C#N)cc3)cnc12
InChIInChI=1S/C21H18N6O2S/c1-3-17-20-21(26-25-17)24-18(12-23-20)14-6-8-16(9-7-14)27-30(28,29)19-10-13(2)4-5-15(19)11-22/h4-10,12,27H,3H2,1-2H3,(H,24,25,26)
InChIKeyHTHRLPYTHGQEGV-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.56
Rot. Bonds5

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

2-cyano-N-[4-(3-ethyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-methylbenzenesulfonamide (PubChem CID 89464727) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-cyano-N-[4-(3-ethyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-[4-(3-ethyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-methylbenzenesulfonamide
PubChem CID89464727
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC Name2-cyano-N-[4-(3-ethyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-methylbenzenesulfonamide
SMILESCCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(C)ccc4C#N)cc3)cnc12
InChIInChI=1S/C21H18N6O2S/c1-3-17-20-21(26-25-17)24-18(12-23-20)14-6-8-16(9-7-14)27-30(28,29)19-10-13(2)4-5-15(19)11-22/h4-10,12,27H,3H2,1-2H3,(H,24,25,26)
InChIKeyHTHRLPYTHGQEGV-UHFFFAOYSA-N
XLogP3.56
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-cyano-N-[4-(3-ethyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-methylbenzenesulfonamide with MolForge

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Related Compounds

5-chloro-2-fluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
CID 71537544
N-[4-(3-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-5-chloro-2-cyanobenzenesulfonamide
CID 86268374
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2,5-dichlorothiophene-3-sulfonamide
CID 71538112
N-[6-[4-[(2-fluoro-5-methylphenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]oxane-4-carboxamide
CID 71538116
2,3-dichloro-N-[6-[4-[(2-fluoro-5-methylphenyl)sulfonylamino]phenyl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]benzamide
CID 71538390
2-chloro-N-[4-(6-chloro-5-cyano-2-pyridinyl)phenyl]-5-methoxybenzenesulfonamide
CID 134588822
N-[4-(6-ethylsulfonylpyridazin-3-yl)phenyl]-2,5-dimethylbenzenesulfonamide
CID 41159417
2-fluoro-5-methyl-N-[4-[4-(morpholin-2-ylmethoxy)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
CID 118720602
2-methoxy-5-methyl-N-[4-(2H-tetrazol-5-yl)phenyl]benzenesulfonamide
CID 110720262
2-methoxy-5-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 8841457
2-(ethylamino)-N-(4-methylphenyl)pyrimidine-5-sulfonamide
CID 62144386
N-[5-(2-cyanoanilino)-2-pyridinyl]-2,5-dimethylbenzenesulfonamide
CID 113037114

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-(3-ethyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-methylbenzenesulfonamide?
The IUPAC name of 2-cyano-N-[4-(3-ethyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-methylbenzenesulfonamide (CID 89464727) is 2-cyano-N-[4-(3-ethyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-methylbenzenesulfonamide.
What is the SMILES notation for 2-cyano-N-[4-(3-ethyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-methylbenzenesulfonamide?
The canonical SMILES for 2-cyano-N-[4-(3-ethyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-methylbenzenesulfonamide is CCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(C)ccc4C#N)cc3)cnc12.
What is the InChIKey of 2-cyano-N-[4-(3-ethyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-methylbenzenesulfonamide?
The InChIKey is HTHRLPYTHGQEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c1-3-17-20-21(26-25-17)24-18(12-23-20)14-6-8-16(9-7-14)27-30(28,29)19-10-13(2)4-5-15(19)11-22/h4-10,12,27H,3H2,1-2H3,(H,24,25,26).
What are the key properties of 2-cyano-N-[4-(3-ethyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-methylbenzenesulfonamide?
2-cyano-N-[4-(3-ethyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-methylbenzenesulfonamide has a molecular weight of 418.48 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-(3-ethyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-methylbenzenesulfonamide is sourced from PubChem (CID 89464727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).