4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzenesulfonamide

C12H17F3N2O3S — CID 63828539

IUPAC4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzenesulfonamide
SMILESCC(NCCOCC(F)(F)F)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H17F3N2O3S/c1-9(17-6-7-20-8-12(13,14)15)10-2-4-11(5-3-10)21(16,18)19/h2-5,9,17H,6-8H2,1H3,(H2,16,18,19)
InChIKeyPQWRZKTXVLXCSM-UHFFFAOYSA-N
MW326.34 g/mol
LogP1.56
Rot. Bonds7

About 4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzenesulfonamide

4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzenesulfonamide (PubChem CID 63828539) has the molecular formula C12H17F3N2O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is 4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzenesulfonamide
PubChem CID63828539
Molecular FormulaC12H17F3N2O3S
Molecular Weight326.34 g/mol
Exact Mass326.09
IUPAC Name4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzenesulfonamide
SMILESCC(NCCOCC(F)(F)F)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H17F3N2O3S/c1-9(17-6-7-20-8-12(13,14)15)10-2-4-11(5-3-10)21(16,18)19/h2-5,9,17H,6-8H2,1H3,(H2,16,18,19)
InChIKeyPQWRZKTXVLXCSM-UHFFFAOYSA-N
XLogP1.56
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 43426324
1-(4-tert-butylphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 63827300
4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzonitrile
CID 61490433
2,2,2-trifluoroethyl N-[(1S)-1-(4-sulfamoylphenyl)ethyl]carbamate
CID 94033199
4-[1-[2-(tert-butylamino)ethylamino]ethyl]benzenesulfonamide
CID 107444925
4-[1-(3-aminopropylamino)ethyl]benzenesulfonamide
CID 60890115
1-(3-bromo-4-methoxyphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 63826770
4-[1-[2-(dimethylamino)ethylamino]ethyl]benzenesulfonamide
CID 43754787
1-(4-chloro-3-fluorophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 82994637
4-[1-(2-methylsulfinylethylamino)ethyl]benzenesulfonamide
CID 115898464
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 81370484
3-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenesulfonamide
CID 63827628

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzenesulfonamide (CID 63828539) is 4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzenesulfonamide is CC(NCCOCC(F)(F)F)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzenesulfonamide?
The InChIKey is PQWRZKTXVLXCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3S/c1-9(17-6-7-20-8-12(13,14)15)10-2-4-11(5-3-10)21(16,18)19/h2-5,9,17H,6-8H2,1H3,(H2,16,18,19).
What are the key properties of 4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzenesulfonamide?
4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzenesulfonamide has a molecular weight of 326.34 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 63828539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).