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

C23H20N2O3S — CID 44527380

IUPAC7-(3-methoxyphenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine
SMILESCOc1cccc(-c2ccc3c(-c4cccc(S(C)(=O)=O)c4)cnc(N)c3c2)c1
InChIInChI=1S/C23H20N2O3S/c1-28-18-7-3-5-15(11-18)16-9-10-20-21(13-16)23(24)25-14-22(20)17-6-4-8-19(12-17)29(2,26)27/h3-14H,1-2H3,(H2,24,25)
InChIKeySAAZJLLTOYRCKA-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.56
Rot. Bonds4

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

7-(3-methoxyphenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine (PubChem CID 44527380) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is 7-(3-methoxyphenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine.

Molecular Properties

Compound Name7-(3-methoxyphenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine
PubChem CID44527380
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name7-(3-methoxyphenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine
SMILESCOc1cccc(-c2ccc3c(-c4cccc(S(C)(=O)=O)c4)cnc(N)c3c2)c1
InChIInChI=1S/C23H20N2O3S/c1-28-18-7-3-5-15(11-18)16-9-10-20-21(13-16)23(24)25-14-22(20)17-6-4-8-19(12-17)29(2,26)27/h3-14H,1-2H3,(H2,24,25)
InChIKeySAAZJLLTOYRCKA-UHFFFAOYSA-N
XLogP4.56
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methoxyphenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine?
The IUPAC name of 7-(3-methoxyphenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine (CID 44527380) is 7-(3-methoxyphenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine.
What is the SMILES notation for 7-(3-methoxyphenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine?
The canonical SMILES for 7-(3-methoxyphenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine is COc1cccc(-c2ccc3c(-c4cccc(S(C)(=O)=O)c4)cnc(N)c3c2)c1.
What is the InChIKey of 7-(3-methoxyphenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine?
The InChIKey is SAAZJLLTOYRCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-28-18-7-3-5-15(11-18)16-9-10-20-21(13-16)23(24)25-14-22(20)17-6-4-8-19(12-17)29(2,26)27/h3-14H,1-2H3,(H2,24,25).
What are the key properties of 7-(3-methoxyphenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine?
7-(3-methoxyphenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine has a molecular weight of 404.49 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxyphenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine is sourced from PubChem (CID 44527380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).