2-[4-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonylphenyl]propan-2-ol

C37H38FNO7S3 — CID 10169165

IUPAC2-[4-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonylphenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(S(=O)(=O)C(F)(Cc2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C37H38FNO7S3/c1-35(2,40)28-12-18-32(19-13-28)49(45,46)37(38,29-14-16-31(17-15-29)47(5,41)42)24-25-9-7-10-26(21-25)33-23-30(36(3,4)48(6,43)44)22-27-11-8-20-39-34(27)33/h7-23,40H,24H2,1-6H3
InChIKeyKSZGGMKEUHPJAZ-UHFFFAOYSA-N
MW723.91 g/mol
LogP6.65
Rot. Bonds10

About 2-[4-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonylphenyl]propan-2-ol

2-[4-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonylphenyl]propan-2-ol (PubChem CID 10169165) has the molecular formula C37H38FNO7S3 and a molecular weight of 723.91 g/mol. Its IUPAC name is 2-[4-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonylphenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonylphenyl]propan-2-ol
PubChem CID10169165
Molecular FormulaC37H38FNO7S3
Molecular Weight723.91 g/mol
Exact Mass723.18
IUPAC Name2-[4-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonylphenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(S(=O)(=O)C(F)(Cc2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C37H38FNO7S3/c1-35(2,40)28-12-18-32(19-13-28)49(45,46)37(38,29-14-16-31(17-15-29)47(5,41)42)24-25-9-7-10-26(21-25)33-23-30(36(3,4)48(6,43)44)22-27-11-8-20-39-34(27)33/h7-23,40H,24H2,1-6H3
InChIKeyKSZGGMKEUHPJAZ-UHFFFAOYSA-N
XLogP6.65
TPSA135.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.91
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonylphenyl]propan-2-ol 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 2-[4-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonylphenyl]propan-2-ol?
The IUPAC name of 2-[4-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonylphenyl]propan-2-ol (CID 10169165) is 2-[4-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonylphenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonylphenyl]propan-2-ol?
The canonical SMILES for 2-[4-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonylphenyl]propan-2-ol is CC(C)(O)c1ccc(S(=O)(=O)C(F)(Cc2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 2-[4-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonylphenyl]propan-2-ol?
The InChIKey is KSZGGMKEUHPJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FNO7S3/c1-35(2,40)28-12-18-32(19-13-28)49(45,46)37(38,29-14-16-31(17-15-29)47(5,41)42)24-25-9-7-10-26(21-25)33-23-30(36(3,4)48(6,43)44)22-27-11-8-20-39-34(27)33/h7-23,40H,24H2,1-6H3.
What are the key properties of 2-[4-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonylphenyl]propan-2-ol?
2-[4-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonylphenyl]propan-2-ol has a molecular weight of 723.91 g/mol, XLogP of 6.65, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonylphenyl]propan-2-ol is sourced from PubChem (CID 10169165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).