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

C11H15F3N2O2S2 — CID 106425773

IUPAC2-amino-3,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCSC(F)(F)F)c1N
InChIInChI=1S/C11H15F3N2O2S2/c1-7-3-4-8(2)10(9(7)15)20(17,18)16-5-6-19-11(12,13)14/h3-4,16H,5-6,15H2,1-2H3
InChIKeyABZUCXSYXAPKTM-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.42
Rot. Bonds5

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

2-amino-3,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide (PubChem CID 106425773) has the molecular formula C11H15F3N2O2S2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 2-amino-3,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
PubChem CID106425773
Molecular FormulaC11H15F3N2O2S2
Molecular Weight328.38 g/mol
Exact Mass328.05
IUPAC Name2-amino-3,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCSC(F)(F)F)c1N
InChIInChI=1S/C11H15F3N2O2S2/c1-7-3-4-8(2)10(9(7)15)20(17,18)16-5-6-19-11(12,13)14/h3-4,16H,5-6,15H2,1-2H3
InChIKeyABZUCXSYXAPKTM-UHFFFAOYSA-N
XLogP2.42
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.42
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-3,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The IUPAC name of 2-amino-3,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide (CID 106425773) is 2-amino-3,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-3,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-amino-3,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCCSC(F)(F)F)c1N.
What is the InChIKey of 2-amino-3,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The InChIKey is ABZUCXSYXAPKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2S2/c1-7-3-4-8(2)10(9(7)15)20(17,18)16-5-6-19-11(12,13)14/h3-4,16H,5-6,15H2,1-2H3.
What are the key properties of 2-amino-3,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
2-amino-3,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide has a molecular weight of 328.38 g/mol, XLogP of 2.42, 5 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-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106425773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).