3-fluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide

C18H14FN5O2S — CID 90114471

IUPAC3-fluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide
SMILESCc1[nH]nc2ncnc(-c3ccc(NS(=O)(=O)c4cccc(F)c4)cc3)c12
InChIInChI=1S/C18H14FN5O2S/c1-11-16-17(20-10-21-18(16)23-22-11)12-5-7-14(8-6-12)24-27(25,26)15-4-2-3-13(19)9-15/h2-10,24H,1H3,(H,20,21,22,23)
InChIKeyWRBFQDBXLFPLLJ-UHFFFAOYSA-N
MW383.41 g/mol
LogP3.27
Rot. Bonds4

About 3-fluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide

3-fluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide (PubChem CID 90114471) has the molecular formula C18H14FN5O2S and a molecular weight of 383.41 g/mol. Its IUPAC name is 3-fluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide
PubChem CID90114471
Molecular FormulaC18H14FN5O2S
Molecular Weight383.41 g/mol
Exact Mass383.09
IUPAC Name3-fluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide
SMILESCc1[nH]nc2ncnc(-c3ccc(NS(=O)(=O)c4cccc(F)c4)cc3)c12
InChIInChI=1S/C18H14FN5O2S/c1-11-16-17(20-10-21-18(16)23-22-11)12-5-7-14(8-6-12)24-27(25,26)15-4-2-3-13(19)9-15/h2-10,24H,1H3,(H,20,21,22,23)
InChIKeyWRBFQDBXLFPLLJ-UHFFFAOYSA-N
XLogP3.27
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide (CID 90114471) is 3-fluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide is Cc1[nH]nc2ncnc(-c3ccc(NS(=O)(=O)c4cccc(F)c4)cc3)c12.
What is the InChIKey of 3-fluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide?
The InChIKey is WRBFQDBXLFPLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O2S/c1-11-16-17(20-10-21-18(16)23-22-11)12-5-7-14(8-6-12)24-27(25,26)15-4-2-3-13(19)9-15/h2-10,24H,1H3,(H,20,21,22,23).
What are the key properties of 3-fluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide?
3-fluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide has a molecular weight of 383.41 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 90114471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).