1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide

C22H17F3N4O3S — CID 71585640

IUPAC1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide
SMILESCOc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3cc(C)ncn3)ccc12
InChIInChI=1S/C22H17F3N4O3S/c1-13-9-20(28-12-27-13)29-33(30,31)16-4-6-17-14(10-16)7-8-26-21(17)18-5-3-15(22(23,24)25)11-19(18)32-2/h3-12H,1-2H3,(H,27,28,29)
InChIKeyIMEIODYLPYNOAO-UHFFFAOYSA-N
MW474.46 g/mol
LogP4.83
Rot. Bonds5

About 1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide

1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide (PubChem CID 71585640) has the molecular formula C22H17F3N4O3S and a molecular weight of 474.46 g/mol. Its IUPAC name is 1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide
PubChem CID71585640
Molecular FormulaC22H17F3N4O3S
Molecular Weight474.46 g/mol
Exact Mass474.10
IUPAC Name1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide
SMILESCOc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3cc(C)ncn3)ccc12
InChIInChI=1S/C22H17F3N4O3S/c1-13-9-20(28-12-27-13)29-33(30,31)16-4-6-17-14(10-16)7-8-26-21(17)18-5-3-15(22(23,24)25)11-19(18)32-2/h3-12H,1-2H3,(H,27,28,29)
InChIKeyIMEIODYLPYNOAO-UHFFFAOYSA-N
XLogP4.83
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide?
The IUPAC name of 1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide (CID 71585640) is 1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide?
The canonical SMILES for 1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide is COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3cc(C)ncn3)ccc12.
What is the InChIKey of 1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide?
The InChIKey is IMEIODYLPYNOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O3S/c1-13-9-20(28-12-27-13)29-33(30,31)16-4-6-17-14(10-16)7-8-26-21(17)18-5-3-15(22(23,24)25)11-19(18)32-2/h3-12H,1-2H3,(H,27,28,29).
What are the key properties of 1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide?
1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide has a molecular weight of 474.46 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(6-methylpyrimidin-4-yl)isoquinoline-6-sulfonamide is sourced from PubChem (CID 71585640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).