3-amino-N-(2,2-difluoroethyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide

C11H15F3N2O2S — CID 107326195

IUPAC3-amino-N-(2,2-difluoroethyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
SMILESCc1cc(F)c(N)c(C)c1S(=O)(=O)N(C)CC(F)F
InChIInChI=1S/C11H15F3N2O2S/c1-6-4-8(12)10(15)7(2)11(6)19(17,18)16(3)5-9(13)14/h4,9H,5,15H2,1-3H3
InChIKeyUOICSRGDOOIJIR-UHFFFAOYSA-N
MW296.31 g/mol
LogP1.91
Rot. Bonds4

About 3-amino-N-(2,2-difluoroethyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide

3-amino-N-(2,2-difluoroethyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide (PubChem CID 107326195) has the molecular formula C11H15F3N2O2S and a molecular weight of 296.31 g/mol. Its IUPAC name is 3-amino-N-(2,2-difluoroethyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2,2-difluoroethyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
PubChem CID107326195
Molecular FormulaC11H15F3N2O2S
Molecular Weight296.31 g/mol
Exact Mass296.08
IUPAC Name3-amino-N-(2,2-difluoroethyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
SMILESCc1cc(F)c(N)c(C)c1S(=O)(=O)N(C)CC(F)F
InChIInChI=1S/C11H15F3N2O2S/c1-6-4-8(12)10(15)7(2)11(6)19(17,18)16(3)5-9(13)14/h4,9H,5,15H2,1-3H3
InChIKeyUOICSRGDOOIJIR-UHFFFAOYSA-N
XLogP1.91
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-fluoro-N-(2-hydroxypropyl)-N,2,6-trimethylbenzenesulfonamide
CID 107325795
3-amino-4-fluoro-N-(5-hydroxypentyl)-N,2,6-trimethylbenzenesulfonamide
CID 107326329
N-(2,2-difluoroethyl)-4-hydrazinyl-N,2,6-trimethylbenzenesulfonamide
CID 107328167
3-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107325691
3-amino-N-butan-2-yl-N-ethyl-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107325603
3-amino-4-fluoro-N-(2-hydroxyethyl)-2,6-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 107325659
3-amino-N-cyclobutyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107326206
3-amino-N-cyclohexyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107325531
N-(2-aminoethyl)-N-(2,2-difluoroethyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107493796
3-amino-4-fluoro-N-[(2R)-2-hydroxypropyl]-2,6-dimethylbenzenesulfonamide
CID 107326349
3-amino-4-fluoro-2,6-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 107325562
N-(2,2-difluoroethyl)-4-fluoro-N-(2-hydroxyethyl)-2,6-dimethylbenzenesulfonamide
CID 107479241

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,2-difluoroethyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(2,2-difluoroethyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide (CID 107326195) is 3-amino-N-(2,2-difluoroethyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2,2-difluoroethyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2,2-difluoroethyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide is Cc1cc(F)c(N)c(C)c1S(=O)(=O)N(C)CC(F)F.
What is the InChIKey of 3-amino-N-(2,2-difluoroethyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide?
The InChIKey is UOICSRGDOOIJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2S/c1-6-4-8(12)10(15)7(2)11(6)19(17,18)16(3)5-9(13)14/h4,9H,5,15H2,1-3H3.
What are the key properties of 3-amino-N-(2,2-difluoroethyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide?
3-amino-N-(2,2-difluoroethyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 296.31 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,2-difluoroethyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 107326195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).