5-(cyclohexen-1-yl)-N-(4-methylsulfonylphenyl)isoquinolin-3-amine

C22H22N2O2S — CID 172601093

IUPAC5-(cyclohexen-1-yl)-N-(4-methylsulfonylphenyl)isoquinolin-3-amine
SMILESCS(=O)(=O)c1ccc(Nc2cc3c(C4=CCCCC4)cccc3cn2)cc1
InChIInChI=1S/C22H22N2O2S/c1-27(25,26)19-12-10-18(11-13-19)24-22-14-21-17(15-23-22)8-5-9-20(21)16-6-3-2-4-7-16/h5-6,8-15H,2-4,7H2,1H3,(H,23,24)
InChIKeyCMEGJVWXYXFXFL-UHFFFAOYSA-N
MW378.50 g/mol
LogP5.34
Rot. Bonds4

About 5-(cyclohexen-1-yl)-N-(4-methylsulfonylphenyl)isoquinolin-3-amine

5-(cyclohexen-1-yl)-N-(4-methylsulfonylphenyl)isoquinolin-3-amine (PubChem CID 172601093) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 5-(cyclohexen-1-yl)-N-(4-methylsulfonylphenyl)isoquinolin-3-amine.

Molecular Properties

Compound Name5-(cyclohexen-1-yl)-N-(4-methylsulfonylphenyl)isoquinolin-3-amine
PubChem CID172601093
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name5-(cyclohexen-1-yl)-N-(4-methylsulfonylphenyl)isoquinolin-3-amine
SMILESCS(=O)(=O)c1ccc(Nc2cc3c(C4=CCCCC4)cccc3cn2)cc1
InChIInChI=1S/C22H22N2O2S/c1-27(25,26)19-12-10-18(11-13-19)24-22-14-21-17(15-23-22)8-5-9-20(21)16-6-3-2-4-7-16/h5-6,8-15H,2-4,7H2,1H3,(H,23,24)
InChIKeyCMEGJVWXYXFXFL-UHFFFAOYSA-N
XLogP5.34
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylsulfonylphenyl)-5-(1,2,3,6-tetrahydropyridin-4-yl)-2,6-naphthyridin-3-amine
CID 172600767
1-methyl-3-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]cyclohex-2-en-1-ol
CID 172601080
5-iodo-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600310
cis-(1S,3R)-3-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]cyclohexan-1-ol
CID 172600044
5-[2-(3,5-dimethylpyrazin-2-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600763
N,8-bis(4-methylsulfonylphenyl)quinazolin-2-amine
CID 175553544
N-(4-methylsulfonylphenyl)-5-(2-pyridin-3-ylethynyl)-2,6-naphthyridin-3-amine
CID 172601046
N-(4-methylsulfonylphenyl)-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2,6-naphthyridin-3-amine
CID 172600109
5-(2,4-dimethylindazol-5-yl)-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600926
5-(1-benzylpiperidin-4-yl)-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600857
5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600888
5-[2-(2-methoxy-4-pyridinyl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600118

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexen-1-yl)-N-(4-methylsulfonylphenyl)isoquinolin-3-amine?
The IUPAC name of 5-(cyclohexen-1-yl)-N-(4-methylsulfonylphenyl)isoquinolin-3-amine (CID 172601093) is 5-(cyclohexen-1-yl)-N-(4-methylsulfonylphenyl)isoquinolin-3-amine.
What is the SMILES notation for 5-(cyclohexen-1-yl)-N-(4-methylsulfonylphenyl)isoquinolin-3-amine?
The canonical SMILES for 5-(cyclohexen-1-yl)-N-(4-methylsulfonylphenyl)isoquinolin-3-amine is CS(=O)(=O)c1ccc(Nc2cc3c(C4=CCCCC4)cccc3cn2)cc1.
What is the InChIKey of 5-(cyclohexen-1-yl)-N-(4-methylsulfonylphenyl)isoquinolin-3-amine?
The InChIKey is CMEGJVWXYXFXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-27(25,26)19-12-10-18(11-13-19)24-22-14-21-17(15-23-22)8-5-9-20(21)16-6-3-2-4-7-16/h5-6,8-15H,2-4,7H2,1H3,(H,23,24).
What are the key properties of 5-(cyclohexen-1-yl)-N-(4-methylsulfonylphenyl)isoquinolin-3-amine?
5-(cyclohexen-1-yl)-N-(4-methylsulfonylphenyl)isoquinolin-3-amine has a molecular weight of 378.50 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexen-1-yl)-N-(4-methylsulfonylphenyl)isoquinolin-3-amine is sourced from PubChem (CID 172601093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).