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

C19H14F3N5O2S — CID 90114744

IUPACN-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1[nH]nc2ncnc(-c3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3)c12
InChIInChI=1S/C19H14F3N5O2S/c1-11-16-17(23-10-24-18(16)26-25-11)12-2-6-14(7-3-12)27-30(28,29)15-8-4-13(5-9-15)19(20,21)22/h2-10,27H,1H3,(H,23,24,25,26)
InChIKeyGHRMOFGOCWWIPA-UHFFFAOYSA-N
MW433.42 g/mol
LogP4.15
Rot. Bonds4

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

N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 90114744) has the molecular formula C19H14F3N5O2S and a molecular weight of 433.42 g/mol. Its IUPAC name is N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID90114744
Molecular FormulaC19H14F3N5O2S
Molecular Weight433.42 g/mol
Exact Mass433.08
IUPAC NameN-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1[nH]nc2ncnc(-c3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3)c12
InChIInChI=1S/C19H14F3N5O2S/c1-11-16-17(23-10-24-18(16)26-25-11)12-2-6-14(7-3-12)27-30(28,29)15-8-4-13(5-9-15)19(20,21)22/h2-10,27H,1H3,(H,23,24,25,26)
InChIKeyGHRMOFGOCWWIPA-UHFFFAOYSA-N
XLogP4.15
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 90114744) is N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide is Cc1[nH]nc2ncnc(-c3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3)c12.
What is the InChIKey of N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GHRMOFGOCWWIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O2S/c1-11-16-17(23-10-24-18(16)26-25-11)12-2-6-14(7-3-12)27-30(28,29)15-8-4-13(5-9-15)19(20,21)22/h2-10,27H,1H3,(H,23,24,25,26).
What are the key properties of N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 433.42 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 90114744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).