5-(2-aminoethyl)-2-[2-(trifluoromethoxy)ethoxy]benzenesulfonamide

C11H15F3N2O4S — CID 18409149

IUPAC5-(2-aminoethyl)-2-[2-(trifluoromethoxy)ethoxy]benzenesulfonamide
SMILESNCCc1ccc(OCCOC(F)(F)F)c(S(N)(=O)=O)c1
InChIInChI=1S/C11H15F3N2O4S/c12-11(13,14)20-6-5-19-9-2-1-8(3-4-15)7-10(9)21(16,17)18/h1-2,7H,3-6,15H2,(H2,16,17,18)
InChIKeyLUXXTWVAABYERX-UHFFFAOYSA-N
MW328.31 g/mol
LogP0.75
Rot. Bonds7

About 5-(2-aminoethyl)-2-[2-(trifluoromethoxy)ethoxy]benzenesulfonamide

5-(2-aminoethyl)-2-[2-(trifluoromethoxy)ethoxy]benzenesulfonamide (PubChem CID 18409149) has the molecular formula C11H15F3N2O4S and a molecular weight of 328.31 g/mol. Its IUPAC name is 5-(2-aminoethyl)-2-[2-(trifluoromethoxy)ethoxy]benzenesulfonamide.

Molecular Properties

Compound Name5-(2-aminoethyl)-2-[2-(trifluoromethoxy)ethoxy]benzenesulfonamide
PubChem CID18409149
Molecular FormulaC11H15F3N2O4S
Molecular Weight328.31 g/mol
Exact Mass328.07
IUPAC Name5-(2-aminoethyl)-2-[2-(trifluoromethoxy)ethoxy]benzenesulfonamide
SMILESNCCc1ccc(OCCOC(F)(F)F)c(S(N)(=O)=O)c1
InChIInChI=1S/C11H15F3N2O4S/c12-11(13,14)20-6-5-19-9-2-1-8(3-4-15)7-10(9)21(16,17)18/h1-2,7H,3-6,15H2,(H2,16,17,18)
InChIKeyLUXXTWVAABYERX-UHFFFAOYSA-N
XLogP0.75
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 50.75
H-Bond Donors ≤ 52
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 5-(2-aminoethyl)-2-[2-(trifluoromethoxy)ethoxy]benzenesulfonamide?
The IUPAC name of 5-(2-aminoethyl)-2-[2-(trifluoromethoxy)ethoxy]benzenesulfonamide (CID 18409149) is 5-(2-aminoethyl)-2-[2-(trifluoromethoxy)ethoxy]benzenesulfonamide.
What is the SMILES notation for 5-(2-aminoethyl)-2-[2-(trifluoromethoxy)ethoxy]benzenesulfonamide?
The canonical SMILES for 5-(2-aminoethyl)-2-[2-(trifluoromethoxy)ethoxy]benzenesulfonamide is NCCc1ccc(OCCOC(F)(F)F)c(S(N)(=O)=O)c1.
What is the InChIKey of 5-(2-aminoethyl)-2-[2-(trifluoromethoxy)ethoxy]benzenesulfonamide?
The InChIKey is LUXXTWVAABYERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4S/c12-11(13,14)20-6-5-19-9-2-1-8(3-4-15)7-10(9)21(16,17)18/h1-2,7H,3-6,15H2,(H2,16,17,18).
What are the key properties of 5-(2-aminoethyl)-2-[2-(trifluoromethoxy)ethoxy]benzenesulfonamide?
5-(2-aminoethyl)-2-[2-(trifluoromethoxy)ethoxy]benzenesulfonamide has a molecular weight of 328.31 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-2-[2-(trifluoromethoxy)ethoxy]benzenesulfonamide is sourced from PubChem (CID 18409149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).