8-[3-(4-methylsulfonylphenyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline

C26H25NO4S2 — CID 10390387

IUPAC8-[3-(4-methylsulfonylphenyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCC(C)(c1cc(-c2cccc(-c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C26H25NO4S2/c1-26(2,33(4,30)31)22-16-21-9-6-14-27-25(21)24(17-22)20-8-5-7-19(15-20)18-10-12-23(13-11-18)32(3,28)29/h5-17H,1-4H3
InChIKeyBMTJSCXROSBKMO-UHFFFAOYSA-N
MW479.62 g/mol
LogP5.25
Rot. Bonds5

About 8-[3-(4-methylsulfonylphenyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline

8-[3-(4-methylsulfonylphenyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (PubChem CID 10390387) has the molecular formula C26H25NO4S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is 8-[3-(4-methylsulfonylphenyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.

Molecular Properties

Compound Name8-[3-(4-methylsulfonylphenyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
PubChem CID10390387
Molecular FormulaC26H25NO4S2
Molecular Weight479.62 g/mol
Exact Mass479.12
IUPAC Name8-[3-(4-methylsulfonylphenyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCC(C)(c1cc(-c2cccc(-c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C26H25NO4S2/c1-26(2,33(4,30)31)22-16-21-9-6-14-27-25(21)24(17-22)20-8-5-7-19(15-20)18-10-12-23(13-11-18)32(3,28)29/h5-17H,1-4H3
InChIKeyBMTJSCXROSBKMO-UHFFFAOYSA-N
XLogP5.25
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-methylsulfonylphenyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The IUPAC name of 8-[3-(4-methylsulfonylphenyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (CID 10390387) is 8-[3-(4-methylsulfonylphenyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.
What is the SMILES notation for 8-[3-(4-methylsulfonylphenyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The canonical SMILES for 8-[3-(4-methylsulfonylphenyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is CC(C)(c1cc(-c2cccc(-c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 8-[3-(4-methylsulfonylphenyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The InChIKey is BMTJSCXROSBKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4S2/c1-26(2,33(4,30)31)22-16-21-9-6-14-27-25(21)24(17-22)20-8-5-7-19(15-20)18-10-12-23(13-11-18)32(3,28)29/h5-17H,1-4H3.
What are the key properties of 8-[3-(4-methylsulfonylphenyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
8-[3-(4-methylsulfonylphenyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline has a molecular weight of 479.62 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-methylsulfonylphenyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is sourced from PubChem (CID 10390387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).