2-amino-3,6-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide

C12H17F3N2O3S — CID 103171518

IUPAC2-amino-3,6-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCOCC(F)(F)F)c1N
InChIInChI=1S/C12H17F3N2O3S/c1-8-3-4-9(2)11(10(8)16)21(18,19)17-5-6-20-7-12(13,14)15/h3-4,17H,5-7,16H2,1-2H3
InChIKeyRAUIURSHYYIYIS-UHFFFAOYSA-N
MW326.34 g/mol
LogP1.74
Rot. Bonds6

About 2-amino-3,6-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide

2-amino-3,6-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (PubChem CID 103171518) has the molecular formula C12H17F3N2O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is 2-amino-3,6-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3,6-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
PubChem CID103171518
Molecular FormulaC12H17F3N2O3S
Molecular Weight326.34 g/mol
Exact Mass326.09
IUPAC Name2-amino-3,6-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCOCC(F)(F)F)c1N
InChIInChI=1S/C12H17F3N2O3S/c1-8-3-4-9(2)11(10(8)16)21(18,19)17-5-6-20-7-12(13,14)15/h3-4,17H,5-7,16H2,1-2H3
InChIKeyRAUIURSHYYIYIS-UHFFFAOYSA-N
XLogP1.74
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-3,6-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,6-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The IUPAC name of 2-amino-3,6-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (CID 103171518) is 2-amino-3,6-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-3,6-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 2-amino-3,6-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCCOCC(F)(F)F)c1N.
What is the InChIKey of 2-amino-3,6-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The InChIKey is RAUIURSHYYIYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3S/c1-8-3-4-9(2)11(10(8)16)21(18,19)17-5-6-20-7-12(13,14)15/h3-4,17H,5-7,16H2,1-2H3.
What are the key properties of 2-amino-3,6-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
2-amino-3,6-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide has a molecular weight of 326.34 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,6-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 103171518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).