7-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine

C22H17FN2O2S — CID 44527377

IUPAC7-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine
SMILESCS(=O)(=O)c1cccc(-c2cnc(N)c3cc(-c4ccc(F)cc4)ccc23)c1
InChIInChI=1S/C22H17FN2O2S/c1-28(26,27)18-4-2-3-16(11-18)21-13-25-22(24)20-12-15(7-10-19(20)21)14-5-8-17(23)9-6-14/h2-13H,1H3,(H2,24,25)
InChIKeyKJLLIDAVOMMJNM-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.69
Rot. Bonds3

About 7-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine

7-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine (PubChem CID 44527377) has the molecular formula C22H17FN2O2S and a molecular weight of 392.46 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine.

Molecular Properties

Compound Name7-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine
PubChem CID44527377
Molecular FormulaC22H17FN2O2S
Molecular Weight392.46 g/mol
Exact Mass392.10
IUPAC Name7-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine
SMILESCS(=O)(=O)c1cccc(-c2cnc(N)c3cc(-c4ccc(F)cc4)ccc23)c1
InChIInChI=1S/C22H17FN2O2S/c1-28(26,27)18-4-2-3-16(11-18)21-13-25-22(24)20-12-15(7-10-19(20)21)14-5-8-17(23)9-6-14/h2-13H,1H3,(H2,24,25)
InChIKeyKJLLIDAVOMMJNM-UHFFFAOYSA-N
XLogP4.69
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine?
The IUPAC name of 7-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine (CID 44527377) is 7-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine.
What is the SMILES notation for 7-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine?
The canonical SMILES for 7-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine is CS(=O)(=O)c1cccc(-c2cnc(N)c3cc(-c4ccc(F)cc4)ccc23)c1.
What is the InChIKey of 7-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine?
The InChIKey is KJLLIDAVOMMJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O2S/c1-28(26,27)18-4-2-3-16(11-18)21-13-25-22(24)20-12-15(7-10-19(20)21)14-5-8-17(23)9-6-14/h2-13H,1H3,(H2,24,25).
What are the key properties of 7-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine?
7-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine has a molecular weight of 392.46 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine is sourced from PubChem (CID 44527377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).