N-(8-methyl-2-oxo-1-prop-2-ynyl-3,4-dihydroquinolin-6-yl)-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide

C21H19F3N2O4S — CID 122576935

IUPACN-(8-methyl-2-oxo-1-prop-2-ynyl-3,4-dihydroquinolin-6-yl)-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide
SMILESC#CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3ccc(OC(F)(F)F)cc3)cc(C)c21
InChIInChI=1S/C21H19F3N2O4S/c1-3-10-26-19(27)9-6-16-12-17(11-14(2)20(16)26)25-31(28,29)13-15-4-7-18(8-5-15)30-21(22,23)24/h1,4-5,7-8,11-12,25H,6,9-10,13H2,2H3
InChIKeyCPEBMSBAMSLLMS-UHFFFAOYSA-N
MW452.45 g/mol
LogP3.75
Rot. Bonds6

About N-(8-methyl-2-oxo-1-prop-2-ynyl-3,4-dihydroquinolin-6-yl)-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide

N-(8-methyl-2-oxo-1-prop-2-ynyl-3,4-dihydroquinolin-6-yl)-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide (PubChem CID 122576935) has the molecular formula C21H19F3N2O4S and a molecular weight of 452.45 g/mol. Its IUPAC name is N-(8-methyl-2-oxo-1-prop-2-ynyl-3,4-dihydroquinolin-6-yl)-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-(8-methyl-2-oxo-1-prop-2-ynyl-3,4-dihydroquinolin-6-yl)-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide
PubChem CID122576935
Molecular FormulaC21H19F3N2O4S
Molecular Weight452.45 g/mol
Exact Mass452.10
IUPAC NameN-(8-methyl-2-oxo-1-prop-2-ynyl-3,4-dihydroquinolin-6-yl)-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide
SMILESC#CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3ccc(OC(F)(F)F)cc3)cc(C)c21
InChIInChI=1S/C21H19F3N2O4S/c1-3-10-26-19(27)9-6-16-12-17(11-14(2)20(16)26)25-31(28,29)13-15-4-7-18(8-5-15)30-21(22,23)24/h1,4-5,7-8,11-12,25H,6,9-10,13H2,2H3
InChIKeyCPEBMSBAMSLLMS-UHFFFAOYSA-N
XLogP3.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(8-methyl-2-oxo-1-prop-2-ynyl-3,4-dihydroquinolin-6-yl)-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide?
The IUPAC name of N-(8-methyl-2-oxo-1-prop-2-ynyl-3,4-dihydroquinolin-6-yl)-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide (CID 122576935) is N-(8-methyl-2-oxo-1-prop-2-ynyl-3,4-dihydroquinolin-6-yl)-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide.
What is the SMILES notation for N-(8-methyl-2-oxo-1-prop-2-ynyl-3,4-dihydroquinolin-6-yl)-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide?
The canonical SMILES for N-(8-methyl-2-oxo-1-prop-2-ynyl-3,4-dihydroquinolin-6-yl)-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide is C#CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3ccc(OC(F)(F)F)cc3)cc(C)c21.
What is the InChIKey of N-(8-methyl-2-oxo-1-prop-2-ynyl-3,4-dihydroquinolin-6-yl)-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide?
The InChIKey is CPEBMSBAMSLLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4S/c1-3-10-26-19(27)9-6-16-12-17(11-14(2)20(16)26)25-31(28,29)13-15-4-7-18(8-5-15)30-21(22,23)24/h1,4-5,7-8,11-12,25H,6,9-10,13H2,2H3.
What are the key properties of N-(8-methyl-2-oxo-1-prop-2-ynyl-3,4-dihydroquinolin-6-yl)-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide?
N-(8-methyl-2-oxo-1-prop-2-ynyl-3,4-dihydroquinolin-6-yl)-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide has a molecular weight of 452.45 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-methyl-2-oxo-1-prop-2-ynyl-3,4-dihydroquinolin-6-yl)-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide is sourced from PubChem (CID 122576935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).