2-[3-(ethylsulfonylmethyl)phenyl]-4,4-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline

C21H24F3NO2S — CID 149375812

IUPAC2-[3-(ethylsulfonylmethyl)phenyl]-4,4-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline
SMILESCCS(=O)(=O)Cc1cccc(C2CC(C)(C)c3cc(C(F)(F)F)ccc3N2)c1
InChIInChI=1S/C21H24F3NO2S/c1-4-28(26,27)13-14-6-5-7-15(10-14)19-12-20(2,3)17-11-16(21(22,23)24)8-9-18(17)25-19/h5-11,19,25H,4,12-13H2,1-3H3
InChIKeyYKRYWPVEXLTONS-UHFFFAOYSA-N
MW411.49 g/mol
LogP5.47
Rot. Bonds4

About 2-[3-(ethylsulfonylmethyl)phenyl]-4,4-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline

2-[3-(ethylsulfonylmethyl)phenyl]-4,4-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline (PubChem CID 149375812) has the molecular formula C21H24F3NO2S and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-[3-(ethylsulfonylmethyl)phenyl]-4,4-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline.

Molecular Properties

Compound Name2-[3-(ethylsulfonylmethyl)phenyl]-4,4-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline
PubChem CID149375812
Molecular FormulaC21H24F3NO2S
Molecular Weight411.49 g/mol
Exact Mass411.15
IUPAC Name2-[3-(ethylsulfonylmethyl)phenyl]-4,4-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline
SMILESCCS(=O)(=O)Cc1cccc(C2CC(C)(C)c3cc(C(F)(F)F)ccc3N2)c1
InChIInChI=1S/C21H24F3NO2S/c1-4-28(26,27)13-14-6-5-7-15(10-14)19-12-20(2,3)17-11-16(21(22,23)24)8-9-18(17)25-19/h5-11,19,25H,4,12-13H2,1-3H3
InChIKeyYKRYWPVEXLTONS-UHFFFAOYSA-N
XLogP5.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.49
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-dimethyl-2-[3-(methylsulfonylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline
CID 158602214
2-[3-[(3-fluorophenyl)sulfonylmethyl]phenyl]-4,4,6-trimethyl-2,3-dihydro-1H-quinoline
CID 161404289
4,4-dimethyl-2-(2-nitrophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline
CID 67291102
4,4-dimethyl-2-(3-methylsulfonylphenyl)-2,3-dihydro-1H-quinoline-6-carboxamide
CID 70496862
N-[3-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 56966429
4,4-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline
CID 105486439
(2R)-2-[3-(trifluoromethyl)phenyl]azetidine;hydrochloride
CID 171197302
N-[(4-methylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 120719963
3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-1,4-thiazinane 1-oxide
CID 66229470
3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]thiomorpholine
CID 66228533
N-piperidin-4-yl-N-propyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide;hydrochloride
CID 119994035
3-[3-(trifluoromethyl)phenyl]pyrazolidine
CID 105469483

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylsulfonylmethyl)phenyl]-4,4-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline?
The IUPAC name of 2-[3-(ethylsulfonylmethyl)phenyl]-4,4-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline (CID 149375812) is 2-[3-(ethylsulfonylmethyl)phenyl]-4,4-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline.
What is the SMILES notation for 2-[3-(ethylsulfonylmethyl)phenyl]-4,4-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline?
The canonical SMILES for 2-[3-(ethylsulfonylmethyl)phenyl]-4,4-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline is CCS(=O)(=O)Cc1cccc(C2CC(C)(C)c3cc(C(F)(F)F)ccc3N2)c1.
What is the InChIKey of 2-[3-(ethylsulfonylmethyl)phenyl]-4,4-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline?
The InChIKey is YKRYWPVEXLTONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO2S/c1-4-28(26,27)13-14-6-5-7-15(10-14)19-12-20(2,3)17-11-16(21(22,23)24)8-9-18(17)25-19/h5-11,19,25H,4,12-13H2,1-3H3.
What are the key properties of 2-[3-(ethylsulfonylmethyl)phenyl]-4,4-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline?
2-[3-(ethylsulfonylmethyl)phenyl]-4,4-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline has a molecular weight of 411.49 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylsulfonylmethyl)phenyl]-4,4-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline is sourced from PubChem (CID 149375812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).