N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide

C13H18F3N2O3S+ — CID 4560728

IUPACN-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC[NH+]1CCOCC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O3S/c14-13(15,16)11-2-1-3-12(10-11)22(19,20)17-4-5-18-6-8-21-9-7-18/h1-3,10,17H,4-9H2/p+1
InChIKeyXKNCFCHRZQHZOY-UHFFFAOYSA-O
MW339.36 g/mol
LogP-0.10
Rot. Bonds5

About N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide

N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 4560728) has the molecular formula C13H18F3N2O3S+ and a molecular weight of 339.36 g/mol. Its IUPAC name is N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID4560728
Molecular FormulaC13H18F3N2O3S+
Molecular Weight339.36 g/mol
Exact Mass339.10
IUPAC NameN-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC[NH+]1CCOCC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O3S/c14-13(15,16)11-2-1-3-12(10-11)22(19,20)17-4-5-18-6-8-21-9-7-18/h1-3,10,17H,4-9H2/p+1
InChIKeyXKNCFCHRZQHZOY-UHFFFAOYSA-O
XLogP-0.10
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[bis[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11029080
2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethanesulfonyl chloride
CID 81358830
2-chloro-5-(2-morpholin-4-ium-4-ylethylsulfamoyl)benzoate
CID 2348902
N-[[(3R)-oxolan-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 94061219
N-dodecyl-3-(trifluoromethyl)benzenesulfonamide
CID 23358572
N-octyl-3-(trifluoromethyl)benzenesulfonamide
CID 67803477
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 62667844
N-(3-bromobutyl)-3-(trifluoromethyl)benzenesulfonamide
CID 113271804
N-(3,3-diphenylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 74226733
N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 42428628
N-(2-amino-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119988015
N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3780840

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide (CID 4560728) is N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCC[NH+]1CCOCC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XKNCFCHRZQHZOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17F3N2O3S/c14-13(15,16)11-2-1-3-12(10-11)22(19,20)17-4-5-18-6-8-21-9-7-18/h1-3,10,17H,4-9H2/p+1.
What are the key properties of N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide?
N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 339.36 g/mol, XLogP of -0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ium-4-ylethyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 4560728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).