2-amino-3,6-dimethyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide

C13H19F3N2O2S — CID 103171688

IUPAC2-amino-3,6-dimethyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCCCC(F)(F)F)c1N
InChIInChI=1S/C13H19F3N2O2S/c1-9-5-6-10(2)12(11(9)17)21(19,20)18-8-4-3-7-13(14,15)16/h5-6,18H,3-4,7-8,17H2,1-2H3
InChIKeyIJUTXVFVWCFLGZ-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.90
Rot. Bonds6

About 2-amino-3,6-dimethyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide

2-amino-3,6-dimethyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide (PubChem CID 103171688) has the molecular formula C13H19F3N2O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 2-amino-3,6-dimethyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3,6-dimethyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
PubChem CID103171688
Molecular FormulaC13H19F3N2O2S
Molecular Weight324.37 g/mol
Exact Mass324.11
IUPAC Name2-amino-3,6-dimethyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCCCC(F)(F)F)c1N
InChIInChI=1S/C13H19F3N2O2S/c1-9-5-6-10(2)12(11(9)17)21(19,20)18-8-4-3-7-13(14,15)16/h5-6,18H,3-4,7-8,17H2,1-2H3
InChIKeyIJUTXVFVWCFLGZ-UHFFFAOYSA-N
XLogP2.90
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-3,6-dimethyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The IUPAC name of 2-amino-3,6-dimethyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide (CID 103171688) is 2-amino-3,6-dimethyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-3,6-dimethyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The canonical SMILES for 2-amino-3,6-dimethyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCCCCC(F)(F)F)c1N.
What is the InChIKey of 2-amino-3,6-dimethyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The InChIKey is IJUTXVFVWCFLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2S/c1-9-5-6-10(2)12(11(9)17)21(19,20)18-8-4-3-7-13(14,15)16/h5-6,18H,3-4,7-8,17H2,1-2H3.
What are the key properties of 2-amino-3,6-dimethyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
2-amino-3,6-dimethyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide has a molecular weight of 324.37 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,6-dimethyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide is sourced from PubChem (CID 103171688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).