N-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]phenyl]-2,2,2-trifluoroethanesulfonamide

C15H19F3N2O2S — CID 67615345

IUPACN-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]phenyl]-2,2,2-trifluoroethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)Nc1cccc([C@@H]2CN3CCC2CC3)c1
InChIInChI=1S/C15H19F3N2O2S/c16-15(17,18)10-23(21,22)19-13-3-1-2-12(8-13)14-9-20-6-4-11(14)5-7-20/h1-3,8,11,14,19H,4-7,9-10H2/t14-/m1/s1
InChIKeyARWMRYQWMRZGJK-CQSZACIVSA-N
MW348.39 g/mol
LogP2.80
Rot. Bonds4

About N-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]phenyl]-2,2,2-trifluoroethanesulfonamide

N-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]phenyl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 67615345) has the molecular formula C15H19F3N2O2S and a molecular weight of 348.39 g/mol. Its IUPAC name is N-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]phenyl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]phenyl]-2,2,2-trifluoroethanesulfonamide
PubChem CID67615345
Molecular FormulaC15H19F3N2O2S
Molecular Weight348.39 g/mol
Exact Mass348.11
IUPAC NameN-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]phenyl]-2,2,2-trifluoroethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)Nc1cccc([C@@H]2CN3CCC2CC3)c1
InChIInChI=1S/C15H19F3N2O2S/c16-15(17,18)10-23(21,22)19-13-3-1-2-12(8-13)14-9-20-6-4-11(14)5-7-20/h1-3,8,11,14,19H,4-7,9-10H2/t14-/m1/s1
InChIKeyARWMRYQWMRZGJK-CQSZACIVSA-N
XLogP2.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]phenyl]-2,2,2-trifluoroethanesulfonamide with MolForge

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Related Compounds

N-(3-aminophenyl)-2,2,2-trifluoroethanesulfonamide
CID 20650751
3-phenyl-1-azabicyclo[2.2.2]octane
CID 604334
3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane
CID 19802591
2,2,2-trifluoro-N-[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]ethanesulfonamide
CID 23001078
N-[[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]methyl]hydroxylamine
CID 117336862
6-(1-azabicyclo[2.2.2]octan-3-yl)quinoline
CID 127038223
O-[[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]methyl]hydroxylamine
CID 117336860
N-[3-[(3R)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide
CID 124726991
N-[3-(3-azabicyclo[3.2.1]octan-8-yl)phenyl]methanesulfonamide
CID 69427809
N-[3-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]phenyl]ethanesulfonamide
CID 126465599
4,4,4-trifluoro-N-[3-(1-hydroxyethyl)phenyl]butane-1-sulfonamide
CID 83059413
3-(1-azabicyclo[2.2.2]octan-3-ylamino)benzenesulfonamide
CID 43121602

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]phenyl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]phenyl]-2,2,2-trifluoroethanesulfonamide (CID 67615345) is N-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]phenyl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]phenyl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]phenyl]-2,2,2-trifluoroethanesulfonamide is O=S(=O)(CC(F)(F)F)Nc1cccc([C@@H]2CN3CCC2CC3)c1.
What is the InChIKey of N-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]phenyl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is ARWMRYQWMRZGJK-CQSZACIVSA-N. The full InChI is InChI=1S/C15H19F3N2O2S/c16-15(17,18)10-23(21,22)19-13-3-1-2-12(8-13)14-9-20-6-4-11(14)5-7-20/h1-3,8,11,14,19H,4-7,9-10H2/t14-/m1/s1.
What are the key properties of N-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]phenyl]-2,2,2-trifluoroethanesulfonamide?
N-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]phenyl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 348.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]phenyl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 67615345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).