3-amino-4-fluoro-2,6-dimethyl-N-pentan-2-ylbenzenesulfonamide

C13H21FN2O2S — CID 107325562

IUPAC3-amino-4-fluoro-2,6-dimethyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)NS(=O)(=O)c1c(C)cc(F)c(N)c1C
InChIInChI=1S/C13H21FN2O2S/c1-5-6-9(3)16-19(17,18)13-8(2)7-11(14)12(15)10(13)4/h7,9,16H,5-6,15H2,1-4H3
InChIKeyDEJQKTWFFRDMIA-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.49
Rot. Bonds5

About 3-amino-4-fluoro-2,6-dimethyl-N-pentan-2-ylbenzenesulfonamide

3-amino-4-fluoro-2,6-dimethyl-N-pentan-2-ylbenzenesulfonamide (PubChem CID 107325562) has the molecular formula C13H21FN2O2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-amino-4-fluoro-2,6-dimethyl-N-pentan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-2,6-dimethyl-N-pentan-2-ylbenzenesulfonamide
PubChem CID107325562
Molecular FormulaC13H21FN2O2S
Molecular Weight288.39 g/mol
Exact Mass288.13
IUPAC Name3-amino-4-fluoro-2,6-dimethyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)NS(=O)(=O)c1c(C)cc(F)c(N)c1C
InChIInChI=1S/C13H21FN2O2S/c1-5-6-9(3)16-19(17,18)13-8(2)7-11(14)12(15)10(13)4/h7,9,16H,5-6,15H2,1-4H3
InChIKeyDEJQKTWFFRDMIA-UHFFFAOYSA-N
XLogP2.49
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-amino-4-fluoro-N-(4-methoxybutan-2-yl)-2,6-dimethylbenzenesulfonamide
CID 107325879
3-amino-4-fluoro-2,6-dimethyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
CID 107326172
3-amino-4-fluoro-N-(1-methoxybutan-2-yl)-2,6-dimethylbenzenesulfonamide
CID 107325866
4-amino-2,6-dibromo-N-pentan-2-ylbenzenesulfonamide
CID 43258159
3-amino-4-fluoro-N-[(2R)-2-hydroxypropyl]-2,6-dimethylbenzenesulfonamide
CID 107326349
3-amino-N-(1-cyclopropylbutan-2-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107325853
2-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 107325645
3-amino-5-chloro-2-methyl-N-pentan-2-ylbenzenesulfonamide
CID 114378688
2-fluoro-5-methylsulfonyl-N-pentan-2-ylbenzenesulfonamide
CID 43454734
2-amino-N-hexan-2-yl-3,6-dimethylbenzenesulfonamide
CID 103171433
3-amino-4-fluoro-2,6-dimethyl-N-prop-2-enylbenzenesulfonamide
CID 107325687
4-(aminomethyl)-2-fluoro-N-pentan-2-ylbenzenesulfonamide
CID 114140395

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-2,6-dimethyl-N-pentan-2-ylbenzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-2,6-dimethyl-N-pentan-2-ylbenzenesulfonamide (CID 107325562) is 3-amino-4-fluoro-2,6-dimethyl-N-pentan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-2,6-dimethyl-N-pentan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-2,6-dimethyl-N-pentan-2-ylbenzenesulfonamide is CCCC(C)NS(=O)(=O)c1c(C)cc(F)c(N)c1C.
What is the InChIKey of 3-amino-4-fluoro-2,6-dimethyl-N-pentan-2-ylbenzenesulfonamide?
The InChIKey is DEJQKTWFFRDMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O2S/c1-5-6-9(3)16-19(17,18)13-8(2)7-11(14)12(15)10(13)4/h7,9,16H,5-6,15H2,1-4H3.
What are the key properties of 3-amino-4-fluoro-2,6-dimethyl-N-pentan-2-ylbenzenesulfonamide?
3-amino-4-fluoro-2,6-dimethyl-N-pentan-2-ylbenzenesulfonamide has a molecular weight of 288.39 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-2,6-dimethyl-N-pentan-2-ylbenzenesulfonamide is sourced from PubChem (CID 107325562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).