N-propan-2-yl-4-[[6-(trifluoromethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]benzenesulfonamide

C15H15F3N6O2S — CID 167805206

IUPACN-propan-2-yl-4-[[6-(trifluoromethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(Nc2nc(C(F)(F)F)nc3[nH]ncc23)cc1
InChIInChI=1S/C15H15F3N6O2S/c1-8(2)24-27(25,26)10-5-3-9(4-6-10)20-12-11-7-19-23-13(11)22-14(21-12)15(16,17)18/h3-8,24H,1-2H3,(H2,19,20,21,22,23)
InChIKeyCNYIELRMNYNQDW-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.80
Rot. Bonds5

About N-propan-2-yl-4-[[6-(trifluoromethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]benzenesulfonamide

N-propan-2-yl-4-[[6-(trifluoromethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 167805206) has the molecular formula C15H15F3N6O2S and a molecular weight of 400.39 g/mol. Its IUPAC name is N-propan-2-yl-4-[[6-(trifluoromethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-propan-2-yl-4-[[6-(trifluoromethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID167805206
Molecular FormulaC15H15F3N6O2S
Molecular Weight400.39 g/mol
Exact Mass400.09
IUPAC NameN-propan-2-yl-4-[[6-(trifluoromethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(Nc2nc(C(F)(F)F)nc3[nH]ncc23)cc1
InChIInChI=1S/C15H15F3N6O2S/c1-8(2)24-27(25,26)10-5-3-9(4-6-10)20-12-11-7-19-23-13(11)22-14(21-12)15(16,17)18/h3-8,24H,1-2H3,(H2,19,20,21,22,23)
InChIKeyCNYIELRMNYNQDW-UHFFFAOYSA-N
XLogP2.80
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-4-[[6-(trifluoromethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-propan-2-yl-4-[[6-(trifluoromethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]benzenesulfonamide (CID 167805206) is N-propan-2-yl-4-[[6-(trifluoromethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-propan-2-yl-4-[[6-(trifluoromethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-propan-2-yl-4-[[6-(trifluoromethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]benzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(Nc2nc(C(F)(F)F)nc3[nH]ncc23)cc1.
What is the InChIKey of N-propan-2-yl-4-[[6-(trifluoromethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is CNYIELRMNYNQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N6O2S/c1-8(2)24-27(25,26)10-5-3-9(4-6-10)20-12-11-7-19-23-13(11)22-14(21-12)15(16,17)18/h3-8,24H,1-2H3,(H2,19,20,21,22,23).
What are the key properties of N-propan-2-yl-4-[[6-(trifluoromethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]benzenesulfonamide?
N-propan-2-yl-4-[[6-(trifluoromethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 400.39 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-4-[[6-(trifluoromethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 167805206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).