2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine

C24H21F3N2O3S — CID 164612125

IUPAC2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3cccc(C(F)(F)F)c3)cccc21
InChIInChI=1S/C24H21F3N2O3S/c25-24(26,27)19-7-4-6-18(16-19)17-28-13-15-32-23-11-5-10-22-21(23)12-14-29(22)33(30,31)20-8-2-1-3-9-20/h1-12,14,16,28H,13,15,17H2
InChIKeyAGZZEEHMCBOBFY-UHFFFAOYSA-N
MW474.50 g/mol
LogP5.07
Rot. Bonds8

About 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine

2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine (PubChem CID 164612125) has the molecular formula C24H21F3N2O3S and a molecular weight of 474.50 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
PubChem CID164612125
Molecular FormulaC24H21F3N2O3S
Molecular Weight474.50 g/mol
Exact Mass474.12
IUPAC Name2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3cccc(C(F)(F)F)c3)cccc21
InChIInChI=1S/C24H21F3N2O3S/c25-24(26,27)19-7-4-6-18(16-19)17-28-13-15-32-23-11-5-10-22-21(23)12-14-29(22)33(30,31)20-8-2-1-3-9-20/h1-12,14,16,28H,13,15,17H2
InChIKeyAGZZEEHMCBOBFY-UHFFFAOYSA-N
XLogP5.07
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine?
The IUPAC name of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine (CID 164612125) is 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine?
The canonical SMILES for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine is O=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3cccc(C(F)(F)F)c3)cccc21.
What is the InChIKey of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine?
The InChIKey is AGZZEEHMCBOBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3S/c25-24(26,27)19-7-4-6-18(16-19)17-28-13-15-32-23-11-5-10-22-21(23)12-14-29(22)33(30,31)20-8-2-1-3-9-20/h1-12,14,16,28H,13,15,17H2.
What are the key properties of 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine?
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine has a molecular weight of 474.50 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 164612125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).