3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one

C18H17F2NO3S — CID 164898133

IUPAC3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
SMILESCc1ccc(S(=O)(=O)N2CC(CC(F)F)C(=O)c3ccccc32)cc1
InChIInChI=1S/C18H17F2NO3S/c1-12-6-8-14(9-7-12)25(23,24)21-11-13(10-17(19)20)18(22)15-4-2-3-5-16(15)21/h2-9,13,17H,10-11H2,1H3
InChIKeyRJALJMJVZSKYAR-UHFFFAOYSA-N
MW365.40 g/mol
LogP3.66
Rot. Bonds4

About 3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one

3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one (PubChem CID 164898133) has the molecular formula C18H17F2NO3S and a molecular weight of 365.40 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
PubChem CID164898133
Molecular FormulaC18H17F2NO3S
Molecular Weight365.40 g/mol
Exact Mass365.09
IUPAC Name3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
SMILESCc1ccc(S(=O)(=O)N2CC(CC(F)F)C(=O)c3ccccc32)cc1
InChIInChI=1S/C18H17F2NO3S/c1-12-6-8-14(9-7-12)25(23,24)21-11-13(10-17(19)20)18(22)15-4-2-3-5-16(15)21/h2-9,13,17H,10-11H2,1H3
InChIKeyRJALJMJVZSKYAR-UHFFFAOYSA-N
XLogP3.66
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2,2-bis(diethoxyphosphoryl)ethyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 86748669
3-[fluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 154713489
3-[2-(methoxymethoxy)phenyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 134866569
(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599
6-hydroxy-1-(4-methylphenyl)sulfonyl-3-pentyl-2,3-dihydroquinolin-4-one
CID 14422762
3-[fluoro-(4-phenylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 154714054
3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole
CID 101186330
(4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 44723400
2-ethenyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline
CID 10790460
(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine
CID 96538065
3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 71662647
(4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 130249167

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one?
The IUPAC name of 3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one (CID 164898133) is 3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one?
The canonical SMILES for 3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one is Cc1ccc(S(=O)(=O)N2CC(CC(F)F)C(=O)c3ccccc32)cc1.
What is the InChIKey of 3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one?
The InChIKey is RJALJMJVZSKYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO3S/c1-12-6-8-14(9-7-12)25(23,24)21-11-13(10-17(19)20)18(22)15-4-2-3-5-16(15)21/h2-9,13,17H,10-11H2,1H3.
What are the key properties of 3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one?
3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one has a molecular weight of 365.40 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one is sourced from PubChem (CID 164898133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).