2-amino-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide

C11H15F3N2O3S — CID 63825310

IUPAC2-amino-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCOCC(F)(F)F)c(N)c1
InChIInChI=1S/C11H15F3N2O3S/c1-8-2-3-10(9(15)6-8)20(17,18)16-4-5-19-7-11(12,13)14/h2-3,6,16H,4-5,7,15H2,1H3
InChIKeyXRVRAHPVXVABOH-UHFFFAOYSA-N
MW312.31 g/mol
LogP1.43
Rot. Bonds6

About 2-amino-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide

2-amino-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (PubChem CID 63825310) has the molecular formula C11H15F3N2O3S and a molecular weight of 312.31 g/mol. Its IUPAC name is 2-amino-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
PubChem CID63825310
Molecular FormulaC11H15F3N2O3S
Molecular Weight312.31 g/mol
Exact Mass312.08
IUPAC Name2-amino-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCOCC(F)(F)F)c(N)c1
InChIInChI=1S/C11H15F3N2O3S/c1-8-2-3-10(9(15)6-8)20(17,18)16-4-5-19-7-11(12,13)14/h2-3,6,16H,4-5,7,15H2,1H3
InChIKeyXRVRAHPVXVABOH-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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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The IUPAC name of 2-amino-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (CID 63825310) is 2-amino-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 2-amino-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCOCC(F)(F)F)c(N)c1.
What is the InChIKey of 2-amino-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The InChIKey is XRVRAHPVXVABOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3S/c1-8-2-3-10(9(15)6-8)20(17,18)16-4-5-19-7-11(12,13)14/h2-3,6,16H,4-5,7,15H2,1H3.
What are the key properties of 2-amino-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
2-amino-4-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 2-amino-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 63825310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).