2-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonyl-1,3-thiazole

C31H29FN2O6S4 — CID 10211918

IUPAC2-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonyl-1,3-thiazole
SMILESCC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)S(=O)(=O)c3nccs3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C31H29FN2O6S4/c1-30(2,43(4,37)38)25-18-23-9-6-14-33-28(23)27(19-25)22-8-5-7-21(17-22)20-31(32,44(39,40)29-34-15-16-41-29)24-10-12-26(13-11-24)42(3,35)36/h5-19H,20H2,1-4H3
InChIKeyKESHMXJJCGLKFW-UHFFFAOYSA-N
MW672.85 g/mol
LogP5.88
Rot. Bonds9

About 2-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonyl-1,3-thiazole

2-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonyl-1,3-thiazole (PubChem CID 10211918) has the molecular formula C31H29FN2O6S4 and a molecular weight of 672.85 g/mol. Its IUPAC name is 2-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonyl-1,3-thiazole.

Molecular Properties

Compound Name2-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonyl-1,3-thiazole
PubChem CID10211918
Molecular FormulaC31H29FN2O6S4
Molecular Weight672.85 g/mol
Exact Mass672.09
IUPAC Name2-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonyl-1,3-thiazole
SMILESCC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)S(=O)(=O)c3nccs3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C31H29FN2O6S4/c1-30(2,43(4,37)38)25-18-23-9-6-14-33-28(23)27(19-25)22-8-5-7-21(17-22)20-31(32,44(39,40)29-34-15-16-41-29)24-10-12-26(13-11-24)42(3,35)36/h5-19H,20H2,1-4H3
InChIKeyKESHMXJJCGLKFW-UHFFFAOYSA-N
XLogP5.88
TPSA128.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.85
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonyl-1,3-thiazole?
The IUPAC name of 2-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonyl-1,3-thiazole (CID 10211918) is 2-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonyl-1,3-thiazole.
What is the SMILES notation for 2-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonyl-1,3-thiazole?
The canonical SMILES for 2-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonyl-1,3-thiazole is CC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)S(=O)(=O)c3nccs3)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 2-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonyl-1,3-thiazole?
The InChIKey is KESHMXJJCGLKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O6S4/c1-30(2,43(4,37)38)25-18-23-9-6-14-33-28(23)27(19-25)22-8-5-7-21(17-22)20-31(32,44(39,40)29-34-15-16-41-29)24-10-12-26(13-11-24)42(3,35)36/h5-19H,20H2,1-4H3.
What are the key properties of 2-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonyl-1,3-thiazole?
2-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonyl-1,3-thiazole has a molecular weight of 672.85 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-fluoro-1-(4-methylsulfonylphenyl)-2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]ethyl]sulfonyl-1,3-thiazole is sourced from PubChem (CID 10211918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).