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

C30H32FNO6S3 — CID 10167954

IUPAC8-[3-[2-ethylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCCS(=O)(=O)C(F)(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C30H32FNO6S3/c1-6-41(37,38)30(31,24-12-14-26(15-13-24)39(4,33)34)20-21-9-7-10-22(17-21)27-19-25(29(2,3)40(5,35)36)18-23-11-8-16-32-28(23)27/h7-19H,6,20H2,1-5H3
InChIKeyWPIJIQBCDUUMAX-UHFFFAOYSA-N
MW617.79 g/mol
LogP5.38
Rot. Bonds9

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

8-[3-[2-ethylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (PubChem CID 10167954) has the molecular formula C30H32FNO6S3 and a molecular weight of 617.79 g/mol. Its IUPAC name is 8-[3-[2-ethylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.

Molecular Properties

Compound Name8-[3-[2-ethylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
PubChem CID10167954
Molecular FormulaC30H32FNO6S3
Molecular Weight617.79 g/mol
Exact Mass617.14
IUPAC Name8-[3-[2-ethylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCCS(=O)(=O)C(F)(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C30H32FNO6S3/c1-6-41(37,38)30(31,24-12-14-26(15-13-24)39(4,33)34)20-21-9-7-10-22(17-21)27-19-25(29(2,3)40(5,35)36)18-23-11-8-16-32-28(23)27/h7-19H,6,20H2,1-5H3
InChIKeyWPIJIQBCDUUMAX-UHFFFAOYSA-N
XLogP5.38
TPSA115.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.79
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Thiazole Orange
CID 6438345
4-(3-Quinolinyl)-Benzenesulfonamide
CID 122707123
2-(4-(Methylsulfonyl)phenyl)-3-phenylquinoline
CID 46232132
N-(4-(methylsulfonyl)phenyl)-N-(1-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)ethyl)cyclopropanecarboxamide
CID 10129145
2-Methyl-3-(4-(methylsulfonyl)phenyl)-4-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)butan-2-ol
CID 10144464
8-(3-(2-Fluoro-2-(methylsulfonyl)-2-(4-(methylsulfonyl)phenyl)ethyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 10145470
2-(8-(3-(((4-Fluorobenzyl)(4-(methylsulfonyl)phenyl)amino)methyl)phenyl)quinolin-6-yl)-2-methylpropanenitrile
CID 10196596
1-((2-Fluoro-5-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)methyl)-3-isopropyl-1-(4-(methylsulfonyl)phenyl)urea
CID 10196916
3-Fluoro-2-methyl-3-(4-(methylsulfonyl)phenyl)-4-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)butan-2-ol
CID 10210431
8-(3-(2-(Cyclopropylsulfonyl)-2-fluoro-2-(4-(methylsulfonyl)phenyl)ethyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 10211390
8-[3-[2-Dimethoxyphosphoryl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
CID 10211456
8-(3-(2-(Methylsulfonyl)-2-(4-(methylsulfonyl)phenyl)ethyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 10232061

Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-ethylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The IUPAC name of 8-[3-[2-ethylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (CID 10167954) is 8-[3-[2-ethylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.
What is the SMILES notation for 8-[3-[2-ethylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The canonical SMILES for 8-[3-[2-ethylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is CCS(=O)(=O)C(F)(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 8-[3-[2-ethylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The InChIKey is WPIJIQBCDUUMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO6S3/c1-6-41(37,38)30(31,24-12-14-26(15-13-24)39(4,33)34)20-21-9-7-10-22(17-21)27-19-25(29(2,3)40(5,35)36)18-23-11-8-16-32-28(23)27/h7-19H,6,20H2,1-5H3.
What are the key properties of 8-[3-[2-ethylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
8-[3-[2-ethylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline has a molecular weight of 617.79 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-ethylsulfonyl-2-fluoro-2-(4-methylsulfonylphenyl)ethyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is sourced from PubChem (CID 10167954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).