2-(4-methylsulfonylphenyl)-1-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethanamine

C27H28N2O2S — CID 67565073

IUPAC2-(4-methylsulfonylphenyl)-1-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethanamine
SMILESCC(C)c1cc(-c2cccc(C(N)Cc3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C27H28N2O2S/c1-18(2)23-16-22-8-5-13-29-27(22)25(17-23)20-6-4-7-21(15-20)26(28)14-19-9-11-24(12-10-19)32(3,30)31/h4-13,15-18,26H,14,28H2,1-3H3
InChIKeyXPTVKJKAKFHRDZ-UHFFFAOYSA-N
MW444.60 g/mol
LogP5.67
Rot. Bonds6

About 2-(4-methylsulfonylphenyl)-1-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethanamine

2-(4-methylsulfonylphenyl)-1-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethanamine (PubChem CID 67565073) has the molecular formula C27H28N2O2S and a molecular weight of 444.60 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-1-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethanamine.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-1-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethanamine
PubChem CID67565073
Molecular FormulaC27H28N2O2S
Molecular Weight444.60 g/mol
Exact Mass444.19
IUPAC Name2-(4-methylsulfonylphenyl)-1-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethanamine
SMILESCC(C)c1cc(-c2cccc(C(N)Cc3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C27H28N2O2S/c1-18(2)23-16-22-8-5-13-29-27(22)25(17-23)20-6-4-7-21(15-20)26(28)14-19-9-11-24(12-10-19)32(3,30)31/h4-13,15-18,26H,14,28H2,1-3H3
InChIKeyXPTVKJKAKFHRDZ-UHFFFAOYSA-N
XLogP5.67
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-1-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethanamine?
The IUPAC name of 2-(4-methylsulfonylphenyl)-1-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethanamine (CID 67565073) is 2-(4-methylsulfonylphenyl)-1-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethanamine.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-1-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethanamine?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-1-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethanamine is CC(C)c1cc(-c2cccc(C(N)Cc3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-1-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethanamine?
The InChIKey is XPTVKJKAKFHRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2S/c1-18(2)23-16-22-8-5-13-29-27(22)25(17-23)20-6-4-7-21(15-20)26(28)14-19-9-11-24(12-10-19)32(3,30)31/h4-13,15-18,26H,14,28H2,1-3H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-1-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethanamine?
2-(4-methylsulfonylphenyl)-1-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethanamine has a molecular weight of 444.60 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-1-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethanamine is sourced from PubChem (CID 67565073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).