N-[2-(propylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide

C13H19F3N2O2S — CID 120715926

IUPACN-[2-(propylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCCCNCCNS(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H19F3N2O2S/c1-2-6-17-7-8-18-21(19,20)10-11-4-3-5-12(9-11)13(14,15)16/h3-5,9,17-18H,2,6-8,10H2,1H3
InChIKeyWFQPYNYXHWNSAD-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.12
Rot. Bonds8

About N-[2-(propylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide

N-[2-(propylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide (PubChem CID 120715926) has the molecular formula C13H19F3N2O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is N-[2-(propylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(propylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
PubChem CID120715926
Molecular FormulaC13H19F3N2O2S
Molecular Weight324.37 g/mol
Exact Mass324.11
IUPAC NameN-[2-(propylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCCCNCCNS(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H19F3N2O2S/c1-2-6-17-7-8-18-21(19,20)10-11-4-3-5-12(9-11)13(14,15)16/h3-5,9,17-18H,2,6-8,10H2,1H3
InChIKeyWFQPYNYXHWNSAD-UHFFFAOYSA-N
XLogP2.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-N-[2-(propylamino)ethyl]methanesulfonamide
CID 55100444
N-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 15616017
1-(3-chloro-4-fluorophenyl)-N-[2-(propylamino)ethyl]methanesulfonamide
CID 120875993
1-(4-fluorophenyl)-N-[2-(propylamino)ethyl]methanesulfonamide;hydrochloride
CID 120716079
N-[2-[3-(trifluoromethyl)phenyl]ethyl]methanesulfonamide
CID 5156375
N-[(4-methylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 120719963
(2S)-N-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide
CID 94087753
N-propyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 60996965
(4-ethoxyphenyl) [3-(trifluoromethyl)phenyl]methanesulfonate
CID 52883540
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268135
N-(1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 71967960
N-(3-methylsulfanylpropyl)-1-[3-(propylaminomethyl)phenyl]methanesulfonamide
CID 106066176

Frequently Asked Questions

What is the IUPAC name of N-[2-(propylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The IUPAC name of N-[2-(propylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide (CID 120715926) is N-[2-(propylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-(propylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[2-(propylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide is CCCNCCNS(=O)(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(propylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The InChIKey is WFQPYNYXHWNSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2S/c1-2-6-17-7-8-18-21(19,20)10-11-4-3-5-12(9-11)13(14,15)16/h3-5,9,17-18H,2,6-8,10H2,1H3.
What are the key properties of N-[2-(propylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
N-[2-(propylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide has a molecular weight of 324.37 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(propylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 120715926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).