N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)phenyl]isoquinoline-6-sulfonamide

C21H15F3N4O3S — CID 71585430

IUPACN-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)phenyl]isoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc2c(-c3ccccc3OCC(F)(F)F)nccc2c1
InChIInChI=1S/C21H15F3N4O3S/c22-21(23,24)12-31-18-4-2-1-3-17(18)20-16-6-5-15(11-14(16)7-10-26-20)32(29,30)28-19-8-9-25-13-27-19/h1-11,13H,12H2,(H,25,27,28)
InChIKeyUWYUWMYBCYFDJR-UHFFFAOYSA-N
MW460.44 g/mol
LogP4.43
Rot. Bonds6

About N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)phenyl]isoquinoline-6-sulfonamide

N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)phenyl]isoquinoline-6-sulfonamide (PubChem CID 71585430) has the molecular formula C21H15F3N4O3S and a molecular weight of 460.44 g/mol. Its IUPAC name is N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)phenyl]isoquinoline-6-sulfonamide.

Molecular Properties

Compound NameN-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)phenyl]isoquinoline-6-sulfonamide
PubChem CID71585430
Molecular FormulaC21H15F3N4O3S
Molecular Weight460.44 g/mol
Exact Mass460.08
IUPAC NameN-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)phenyl]isoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc2c(-c3ccccc3OCC(F)(F)F)nccc2c1
InChIInChI=1S/C21H15F3N4O3S/c22-21(23,24)12-31-18-4-2-1-3-17(18)20-16-6-5-15(11-14(16)7-10-26-20)32(29,30)28-19-8-9-25-13-27-19/h1-11,13H,12H2,(H,25,27,28)
InChIKeyUWYUWMYBCYFDJR-UHFFFAOYSA-N
XLogP4.43
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)phenyl]isoquinoline-6-sulfonamide?
The IUPAC name of N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)phenyl]isoquinoline-6-sulfonamide (CID 71585430) is N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)phenyl]isoquinoline-6-sulfonamide.
What is the SMILES notation for N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)phenyl]isoquinoline-6-sulfonamide?
The canonical SMILES for N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)phenyl]isoquinoline-6-sulfonamide is O=S(=O)(Nc1ccncn1)c1ccc2c(-c3ccccc3OCC(F)(F)F)nccc2c1.
What is the InChIKey of N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)phenyl]isoquinoline-6-sulfonamide?
The InChIKey is UWYUWMYBCYFDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3S/c22-21(23,24)12-31-18-4-2-1-3-17(18)20-16-6-5-15(11-14(16)7-10-26-20)32(29,30)28-19-8-9-25-13-27-19/h1-11,13H,12H2,(H,25,27,28).
What are the key properties of N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)phenyl]isoquinoline-6-sulfonamide?
N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)phenyl]isoquinoline-6-sulfonamide has a molecular weight of 460.44 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)phenyl]isoquinoline-6-sulfonamide is sourced from PubChem (CID 71585430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).