2-ethyl-8-fluoro-3-(2-methylsulfonylphenyl)quinoline;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanol

C35H30F2N2O5S2 — CID 158694305

IUPAC2-ethyl-8-fluoro-3-(2-methylsulfonylphenyl)quinoline;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanol
SMILESCCc1nc2c(F)cccc2cc1-c1ccccc1S(C)(=O)=O.CS(=O)(=O)c1ccccc1-c1cc2cccc(F)c2nc1CO
InChIInChI=1S/C18H16FNO2S.C17H14FNO3S/c1-3-16-14(11-12-7-6-9-15(19)18(12)20-16)13-8-4-5-10-17(13)23(2,21)22;1-23(21,22)16-8-3-2-6-12(16)13-9-11-5-4-7-14(18)17(11)19-15(13)10-20/h4-11H,3H2,1-2H3;2-9,20H,10H2,1H3
InChIKeyIGSXZAYXBMZDCU-UHFFFAOYSA-N
MW660.76 g/mol
LogP6.94
Rot. Bonds6

About 2-ethyl-8-fluoro-3-(2-methylsulfonylphenyl)quinoline;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanol

2-ethyl-8-fluoro-3-(2-methylsulfonylphenyl)quinoline;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanol (PubChem CID 158694305) has the molecular formula C35H30F2N2O5S2 and a molecular weight of 660.76 g/mol. Its IUPAC name is 2-ethyl-8-fluoro-3-(2-methylsulfonylphenyl)quinoline;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanol.

Molecular Properties

Compound Name2-ethyl-8-fluoro-3-(2-methylsulfonylphenyl)quinoline;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanol
PubChem CID158694305
Molecular FormulaC35H30F2N2O5S2
Molecular Weight660.76 g/mol
Exact Mass660.16
IUPAC Name2-ethyl-8-fluoro-3-(2-methylsulfonylphenyl)quinoline;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanol
SMILESCCc1nc2c(F)cccc2cc1-c1ccccc1S(C)(=O)=O.CS(=O)(=O)c1ccccc1-c1cc2cccc(F)c2nc1CO
InChIInChI=1S/C18H16FNO2S.C17H14FNO3S/c1-3-16-14(11-12-7-6-9-15(19)18(12)20-16)13-8-4-5-10-17(13)23(2,21)22;1-23(21,22)16-8-3-2-6-12(16)13-9-11-5-4-7-14(18)17(11)19-15(13)10-20/h4-11H,3H2,1-2H3;2-9,20H,10H2,1H3
InChIKeyIGSXZAYXBMZDCU-UHFFFAOYSA-N
XLogP6.94
TPSA114.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.76
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-ethyl-8-fluoro-3-(2-methylsulfonylphenyl)quinoline;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanol 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-ethyl-8-fluoro-3-(2-methylsulfonylphenyl)quinoline;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanol?
The IUPAC name of 2-ethyl-8-fluoro-3-(2-methylsulfonylphenyl)quinoline;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanol (CID 158694305) is 2-ethyl-8-fluoro-3-(2-methylsulfonylphenyl)quinoline;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanol.
What is the SMILES notation for 2-ethyl-8-fluoro-3-(2-methylsulfonylphenyl)quinoline;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanol?
The canonical SMILES for 2-ethyl-8-fluoro-3-(2-methylsulfonylphenyl)quinoline;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanol is CCc1nc2c(F)cccc2cc1-c1ccccc1S(C)(=O)=O.CS(=O)(=O)c1ccccc1-c1cc2cccc(F)c2nc1CO.
What is the InChIKey of 2-ethyl-8-fluoro-3-(2-methylsulfonylphenyl)quinoline;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanol?
The InChIKey is IGSXZAYXBMZDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2S.C17H14FNO3S/c1-3-16-14(11-12-7-6-9-15(19)18(12)20-16)13-8-4-5-10-17(13)23(2,21)22;1-23(21,22)16-8-3-2-6-12(16)13-9-11-5-4-7-14(18)17(11)19-15(13)10-20/h4-11H,3H2,1-2H3;2-9,20H,10H2,1H3.
What are the key properties of 2-ethyl-8-fluoro-3-(2-methylsulfonylphenyl)quinoline;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanol?
2-ethyl-8-fluoro-3-(2-methylsulfonylphenyl)quinoline;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanol has a molecular weight of 660.76 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-8-fluoro-3-(2-methylsulfonylphenyl)quinoline;[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methanol is sourced from PubChem (CID 158694305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).