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

C27H27NO4S2 — CID 10480864

IUPAC8-[3-[4-(methylsulfonylmethyl)phenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCC(C)(c1cc(-c2cccc(-c3ccc(CS(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C27H27NO4S2/c1-27(2,34(4,31)32)24-16-23-9-6-14-28-26(23)25(17-24)22-8-5-7-21(15-22)20-12-10-19(11-13-20)18-33(3,29)30/h5-17H,18H2,1-4H3
InChIKeyCUQAUNQWRNMZTG-UHFFFAOYSA-N
MW493.65 g/mol
LogP5.39
Rot. Bonds6

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

8-[3-[4-(methylsulfonylmethyl)phenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (PubChem CID 10480864) has the molecular formula C27H27NO4S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 8-[3-[4-(methylsulfonylmethyl)phenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.

Molecular Properties

Compound Name8-[3-[4-(methylsulfonylmethyl)phenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
PubChem CID10480864
Molecular FormulaC27H27NO4S2
Molecular Weight493.65 g/mol
Exact Mass493.14
IUPAC Name8-[3-[4-(methylsulfonylmethyl)phenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCC(C)(c1cc(-c2cccc(-c3ccc(CS(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C27H27NO4S2/c1-27(2,34(4,31)32)24-16-23-9-6-14-28-26(23)25(17-24)22-8-5-7-21(15-22)20-12-10-19(11-13-20)18-33(3,29)30/h5-17H,18H2,1-4H3
InChIKeyCUQAUNQWRNMZTG-UHFFFAOYSA-N
XLogP5.39
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[3-[4-(methylsulfonylmethyl)phenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-(methylsulfonylmethyl)phenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The IUPAC name of 8-[3-[4-(methylsulfonylmethyl)phenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (CID 10480864) is 8-[3-[4-(methylsulfonylmethyl)phenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.
What is the SMILES notation for 8-[3-[4-(methylsulfonylmethyl)phenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The canonical SMILES for 8-[3-[4-(methylsulfonylmethyl)phenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is CC(C)(c1cc(-c2cccc(-c3ccc(CS(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 8-[3-[4-(methylsulfonylmethyl)phenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The InChIKey is CUQAUNQWRNMZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4S2/c1-27(2,34(4,31)32)24-16-23-9-6-14-28-26(23)25(17-24)22-8-5-7-21(15-22)20-12-10-19(11-13-20)18-33(3,29)30/h5-17H,18H2,1-4H3.
What are the key properties of 8-[3-[4-(methylsulfonylmethyl)phenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
8-[3-[4-(methylsulfonylmethyl)phenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline has a molecular weight of 493.65 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[4-(methylsulfonylmethyl)phenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is sourced from PubChem (CID 10480864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).