3-amino-N-butan-2-yl-N-ethyl-4-fluoro-2,6-dimethylbenzenesulfonamide

C14H23FN2O2S — CID 107325603

IUPAC3-amino-N-butan-2-yl-N-ethyl-4-fluoro-2,6-dimethylbenzenesulfonamide
SMILESCCC(C)N(CC)S(=O)(=O)c1c(C)cc(F)c(N)c1C
InChIInChI=1S/C14H23FN2O2S/c1-6-10(4)17(7-2)20(18,19)14-9(3)8-12(15)13(16)11(14)5/h8,10H,6-7,16H2,1-5H3
InChIKeyPWRTYBBEVRZIDE-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.83
Rot. Bonds5

About 3-amino-N-butan-2-yl-N-ethyl-4-fluoro-2,6-dimethylbenzenesulfonamide

3-amino-N-butan-2-yl-N-ethyl-4-fluoro-2,6-dimethylbenzenesulfonamide (PubChem CID 107325603) has the molecular formula C14H23FN2O2S and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-amino-N-butan-2-yl-N-ethyl-4-fluoro-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-butan-2-yl-N-ethyl-4-fluoro-2,6-dimethylbenzenesulfonamide
PubChem CID107325603
Molecular FormulaC14H23FN2O2S
Molecular Weight302.42 g/mol
Exact Mass302.15
IUPAC Name3-amino-N-butan-2-yl-N-ethyl-4-fluoro-2,6-dimethylbenzenesulfonamide
SMILESCCC(C)N(CC)S(=O)(=O)c1c(C)cc(F)c(N)c1C
InChIInChI=1S/C14H23FN2O2S/c1-6-10(4)17(7-2)20(18,19)14-9(3)8-12(15)13(16)11(14)5/h8,10H,6-7,16H2,1-5H3
InChIKeyPWRTYBBEVRZIDE-UHFFFAOYSA-N
XLogP2.83
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.83
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-hydroxyethyl)-2,6-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 107325659
3-amino-4-fluoro-N-(2-hydroxypropyl)-N,2,6-trimethylbenzenesulfonamide
CID 107325795
3-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107325691
3-amino-N-(2,2-difluoroethyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107326195
N-butan-2-yl-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 43454763
3-amino-N-cyclobutyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107326206
3-amino-4-fluoro-N-(1-methoxybutan-2-yl)-2,6-dimethylbenzenesulfonamide
CID 107325866
3-amino-4-fluoro-2,6-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 107325562
N-butan-2-yl-N-butyl-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107326899
3-amino-4-fluoro-N-(5-hydroxypentyl)-N,2,6-trimethylbenzenesulfonamide
CID 107326329
3-amino-4-fluoro-N-[(2R)-2-hydroxypropyl]-2,6-dimethylbenzenesulfonamide
CID 107326349
3-amino-N-cyclohexyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107325531

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-butan-2-yl-N-ethyl-4-fluoro-2,6-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-butan-2-yl-N-ethyl-4-fluoro-2,6-dimethylbenzenesulfonamide (CID 107325603) is 3-amino-N-butan-2-yl-N-ethyl-4-fluoro-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-butan-2-yl-N-ethyl-4-fluoro-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-butan-2-yl-N-ethyl-4-fluoro-2,6-dimethylbenzenesulfonamide is CCC(C)N(CC)S(=O)(=O)c1c(C)cc(F)c(N)c1C.
What is the InChIKey of 3-amino-N-butan-2-yl-N-ethyl-4-fluoro-2,6-dimethylbenzenesulfonamide?
The InChIKey is PWRTYBBEVRZIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O2S/c1-6-10(4)17(7-2)20(18,19)14-9(3)8-12(15)13(16)11(14)5/h8,10H,6-7,16H2,1-5H3.
What are the key properties of 3-amino-N-butan-2-yl-N-ethyl-4-fluoro-2,6-dimethylbenzenesulfonamide?
3-amino-N-butan-2-yl-N-ethyl-4-fluoro-2,6-dimethylbenzenesulfonamide has a molecular weight of 302.42 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-butan-2-yl-N-ethyl-4-fluoro-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 107325603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).