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

C19H15N7O2S — CID 71537837

IUPACN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methylbenzenesulfonamide
SMILESCc1ccc(C#N)c(S(=O)(=O)Nc2ccc(-c3cnc4c(N)[nH]nc4n3)cc2)c1
InChIInChI=1S/C19H15N7O2S/c1-11-2-3-13(9-20)16(8-11)29(27,28)26-14-6-4-12(5-7-14)15-10-22-17-18(21)24-25-19(17)23-15/h2-8,10,26H,1H3,(H3,21,23,24,25)
InChIKeyQWVORDHXWMYPGI-UHFFFAOYSA-N
MW405.44 g/mol
LogP2.58
Rot. Bonds4

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

N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methylbenzenesulfonamide (PubChem CID 71537837) has the molecular formula C19H15N7O2S and a molecular weight of 405.44 g/mol. Its IUPAC name is N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methylbenzenesulfonamide
PubChem CID71537837
Molecular FormulaC19H15N7O2S
Molecular Weight405.44 g/mol
Exact Mass405.10
IUPAC NameN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methylbenzenesulfonamide
SMILESCc1ccc(C#N)c(S(=O)(=O)Nc2ccc(-c3cnc4c(N)[nH]nc4n3)cc2)c1
InChIInChI=1S/C19H15N7O2S/c1-11-2-3-13(9-20)16(8-11)29(27,28)26-14-6-4-12(5-7-14)15-10-22-17-18(21)24-25-19(17)23-15/h2-8,10,26H,1H3,(H3,21,23,24,25)
InChIKeyQWVORDHXWMYPGI-UHFFFAOYSA-N
XLogP2.58
TPSA150.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-cyano-5-methylbenzenesulfonamide?
The IUPAC name of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methylbenzenesulfonamide (CID 71537837) is N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methylbenzenesulfonamide is Cc1ccc(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-methylbenzenesulfonamide?
The InChIKey is QWVORDHXWMYPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O2S/c1-11-2-3-13(9-20)16(8-11)29(27,28)26-14-6-4-12(5-7-14)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-methylbenzenesulfonamide?
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-cyano-5-methylbenzenesulfonamide has a molecular weight of 405.44 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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-methylbenzenesulfonamide is sourced from PubChem (CID 71537837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).