N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide

C18H19F3N2O3S — CID 71882369

IUPACN-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCN1CCCc2cc(CNS(=O)(=O)c3ccccc3OC(F)(F)F)ccc21
InChIInChI=1S/C18H19F3N2O3S/c1-23-10-4-5-14-11-13(8-9-15(14)23)12-22-27(24,25)17-7-3-2-6-16(17)26-18(19,20)21/h2-3,6-9,11,22H,4-5,10,12H2,1H3
InChIKeyCBEBVSDMWHXPID-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.45
Rot. Bonds5

About N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide

N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 71882369) has the molecular formula C18H19F3N2O3S and a molecular weight of 400.42 g/mol. Its IUPAC name is N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID71882369
Molecular FormulaC18H19F3N2O3S
Molecular Weight400.42 g/mol
Exact Mass400.11
IUPAC NameN-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCN1CCCc2cc(CNS(=O)(=O)c3ccccc3OC(F)(F)F)ccc21
InChIInChI=1S/C18H19F3N2O3S/c1-23-10-4-5-14-11-13(8-9-15(14)23)12-22-27(24,25)17-7-3-2-6-16(17)26-18(19,20)21/h2-3,6-9,11,22H,4-5,10,12H2,1H3
InChIKeyCBEBVSDMWHXPID-UHFFFAOYSA-N
XLogP3.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 120723919
N-ethyl-4-[[[2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]benzamide
CID 60539441
N-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-2-fluorobenzenesulfonamide
CID 53092465
N-(2-methylpropyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 31065703
6-[(diethylsulfamoylamino)methyl]-1-methyl-3,4-dihydro-2H-quinoline
CID 86870483
N-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-2-chlorobenzenesulfonamide
CID 53092459
N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]propanamide
CID 51099812
N-[(2-fluorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 31068795
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 78836615
N-[3-(methylamino)propyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 43605972
1-[2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 3483007
3-methoxy-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline
CID 62096662

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 71882369) is N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide is CN1CCCc2cc(CNS(=O)(=O)c3ccccc3OC(F)(F)F)ccc21.
What is the InChIKey of N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is CBEBVSDMWHXPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3S/c1-23-10-4-5-14-11-13(8-9-15(14)23)12-22-27(24,25)17-7-3-2-6-16(17)26-18(19,20)21/h2-3,6-9,11,22H,4-5,10,12H2,1H3.
What are the key properties of N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide?
N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 400.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 71882369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).