1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide

C20H20F4N2O3S — CID 135192185

IUPAC1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide
SMILESCCCN1C(=O)CCc2cc(NS(=O)(=O)Cc3ccc(C(F)(F)F)c(F)c3)ccc21
InChIInChI=1S/C20H20F4N2O3S/c1-2-9-26-18-7-5-15(11-14(18)4-8-19(26)27)25-30(28,29)12-13-3-6-16(17(21)10-13)20(22,23)24/h3,5-7,10-11,25H,2,4,8-9,12H2,1H3
InChIKeyFWQMKBQXFHSENY-UHFFFAOYSA-N
MW444.45 g/mol
LogP4.48
Rot. Bonds6

About 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide

1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide (PubChem CID 135192185) has the molecular formula C20H20F4N2O3S and a molecular weight of 444.45 g/mol. Its IUPAC name is 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide.

Molecular Properties

Compound Name1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide
PubChem CID135192185
Molecular FormulaC20H20F4N2O3S
Molecular Weight444.45 g/mol
Exact Mass444.11
IUPAC Name1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide
SMILESCCCN1C(=O)CCc2cc(NS(=O)(=O)Cc3ccc(C(F)(F)F)c(F)c3)ccc21
InChIInChI=1S/C20H20F4N2O3S/c1-2-9-26-18-7-5-15(11-14(18)4-8-19(26)27)25-30(28,29)12-13-3-6-16(17(21)10-13)20(22,23)24/h3,5-7,10-11,25H,2,4,8-9,12H2,1H3
InChIKeyFWQMKBQXFHSENY-UHFFFAOYSA-N
XLogP4.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide?
The IUPAC name of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide (CID 135192185) is 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide.
What is the SMILES notation for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide?
The canonical SMILES for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide is CCCN1C(=O)CCc2cc(NS(=O)(=O)Cc3ccc(C(F)(F)F)c(F)c3)ccc21.
What is the InChIKey of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide?
The InChIKey is FWQMKBQXFHSENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2O3S/c1-2-9-26-18-7-5-15(11-14(18)4-8-19(26)27)25-30(28,29)12-13-3-6-16(17(21)10-13)20(22,23)24/h3,5-7,10-11,25H,2,4,8-9,12H2,1H3.
What are the key properties of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide?
1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide has a molecular weight of 444.45 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide is sourced from PubChem (CID 135192185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).