3-amino-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide

C11H15F3N2O3S — CID 63824969

IUPAC3-amino-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)NCCOCC(F)(F)F)c1
InChIInChI=1S/C11H15F3N2O3S/c1-8-4-9(15)6-10(5-8)20(17,18)16-2-3-19-7-11(12,13)14/h4-6,16H,2-3,7,15H2,1H3
InChIKeyQKZYOGONOSTNBE-UHFFFAOYSA-N
MW312.31 g/mol
LogP1.43
Rot. Bonds6

About 3-amino-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide

3-amino-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (PubChem CID 63824969) has the molecular formula C11H15F3N2O3S and a molecular weight of 312.31 g/mol. Its IUPAC name is 3-amino-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
PubChem CID63824969
Molecular FormulaC11H15F3N2O3S
Molecular Weight312.31 g/mol
Exact Mass312.08
IUPAC Name3-amino-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)NCCOCC(F)(F)F)c1
InChIInChI=1S/C11H15F3N2O3S/c1-8-4-9(15)6-10(5-8)20(17,18)16-2-3-19-7-11(12,13)14/h4-6,16H,2-3,7,15H2,1H3
InChIKeyQKZYOGONOSTNBE-UHFFFAOYSA-N
XLogP1.43
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 51.43
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'}

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Related Compounds

3-amino-5-fluoro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 116791887
3-amino-5-chloro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 63824801
5-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,3-diamine
CID 112647815
3-(aminomethyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 106064650
3-amino-N-[2-(methanesulfonamido)ethyl]-5-methylbenzenesulfonamide
CID 43545886
3-amino-5-methyl-N-pentylbenzenesulfonamide
CID 43256263
3-[(3-amino-5-methylphenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 61126072
3-amino-5-fluoro-N-[2-(2-hydroxyethoxy)ethyl]benzenesulfonamide
CID 63322367
3-amino-N-[2-[di(propan-2-yl)amino]ethyl]-5-methylbenzenesulfonamide
CID 43256310
3-amino-5-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 43255674
3-amino-N-(2-cyclohexylethyl)-5-methylbenzenesulfonamide
CID 60919745
3-amino-5-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 43255883

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The IUPAC name of 3-amino-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (CID 63824969) is 3-amino-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 3-amino-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is Cc1cc(N)cc(S(=O)(=O)NCCOCC(F)(F)F)c1.
What is the InChIKey of 3-amino-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The InChIKey is QKZYOGONOSTNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3S/c1-8-4-9(15)6-10(5-8)20(17,18)16-2-3-19-7-11(12,13)14/h4-6,16H,2-3,7,15H2,1H3.
What are the key properties of 3-amino-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
3-amino-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide has a molecular weight of 312.31 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 63824969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).