1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

C21H15F3N4O3S — CID 71585329

IUPAC1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1ccc(C(F)(F)F)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C21H15F3N4O3S/c1-31-18-5-2-14(21(22,23)24)11-17(18)20-16-4-3-15(10-13(16)6-9-26-20)32(29,30)28-19-7-8-25-12-27-19/h2-12H,1H3,(H,25,27,28)
InChIKeyXJXDXCTVDYERKF-UHFFFAOYSA-N
MW460.44 g/mol
LogP4.52
Rot. Bonds5

About 1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (PubChem CID 71585329) has the molecular formula C21H15F3N4O3S and a molecular weight of 460.44 g/mol. Its IUPAC name is 1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
PubChem CID71585329
Molecular FormulaC21H15F3N4O3S
Molecular Weight460.44 g/mol
Exact Mass460.08
IUPAC Name1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1ccc(C(F)(F)F)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C21H15F3N4O3S/c1-31-18-5-2-14(21(22,23)24)11-17(18)20-16-4-3-15(10-13(16)6-9-26-20)32(29,30)28-19-7-8-25-12-27-19/h2-12H,1H3,(H,25,27,28)
InChIKeyXJXDXCTVDYERKF-UHFFFAOYSA-N
XLogP4.52
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The IUPAC name of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (CID 71585329) is 1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The canonical SMILES for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is COc1ccc(C(F)(F)F)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12.
What is the InChIKey of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The InChIKey is XJXDXCTVDYERKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3S/c1-31-18-5-2-14(21(22,23)24)11-17(18)20-16-4-3-15(10-13(16)6-9-26-20)32(29,30)28-19-7-8-25-12-27-19/h2-12H,1H3,(H,25,27,28).
What are the key properties of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide has a molecular weight of 460.44 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is sourced from PubChem (CID 71585329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).