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

C18H15FN6O2S — CID 71537839

IUPACN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-fluoro-5-methylbenzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3cnc4c(N)[nH]nc4n3)cc2)c1
InChIInChI=1S/C18H15FN6O2S/c1-10-2-7-13(19)15(8-10)28(26,27)25-12-5-3-11(4-6-12)14-9-21-16-17(20)23-24-18(16)22-14/h2-9,25H,1H3,(H3,20,22,23,24)
InChIKeyDSWGOVYHCBKYGU-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.85
Rot. Bonds4

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

N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-fluoro-5-methylbenzenesulfonamide (PubChem CID 71537839) has the molecular formula C18H15FN6O2S and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-fluoro-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-fluoro-5-methylbenzenesulfonamide
PubChem CID71537839
Molecular FormulaC18H15FN6O2S
Molecular Weight398.42 g/mol
Exact Mass398.10
IUPAC NameN-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-fluoro-5-methylbenzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3cnc4c(N)[nH]nc4n3)cc2)c1
InChIInChI=1S/C18H15FN6O2S/c1-10-2-7-13(19)15(8-10)28(26,27)25-12-5-3-11(4-6-12)14-9-21-16-17(20)23-24-18(16)22-14/h2-9,25H,1H3,(H3,20,22,23,24)
InChIKeyDSWGOVYHCBKYGU-UHFFFAOYSA-N
XLogP2.85
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-fluoro-5-methylbenzenesulfonamide?
The IUPAC name of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-fluoro-5-methylbenzenesulfonamide (CID 71537839) is N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-fluoro-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-fluoro-5-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-fluoro-5-methylbenzenesulfonamide is Cc1ccc(F)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-fluoro-5-methylbenzenesulfonamide?
The InChIKey is DSWGOVYHCBKYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O2S/c1-10-2-7-13(19)15(8-10)28(26,27)25-12-5-3-11(4-6-12)14-9-21-16-17(20)23-24-18(16)22-14/h2-9,25H,1H3,(H3,20,22,23,24).
What are the key properties of N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-fluoro-5-methylbenzenesulfonamide?
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-fluoro-5-methylbenzenesulfonamide has a molecular weight of 398.42 g/mol, XLogP of 2.85, 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-fluoro-5-methylbenzenesulfonamide is sourced from PubChem (CID 71537839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).