2-[(3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide

C13H20FNO3S — CID 65015281

IUPAC2-[(3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
SMILESCC(C)(C)C(COc1cccc(F)c1)CS(N)(=O)=O
InChIInChI=1S/C13H20FNO3S/c1-13(2,3)10(9-19(15,16)17)8-18-12-6-4-5-11(14)7-12/h4-7,10H,8-9H2,1-3H3,(H2,15,16,17)
InChIKeyXWFKBUHSHHQNJL-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.16
Rot. Bonds5

About 2-[(3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide

2-[(3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide (PubChem CID 65015281) has the molecular formula C13H20FNO3S and a molecular weight of 289.37 g/mol. Its IUPAC name is 2-[(3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide.

Molecular Properties

Compound Name2-[(3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
PubChem CID65015281
Molecular FormulaC13H20FNO3S
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC Name2-[(3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
SMILESCC(C)(C)C(COc1cccc(F)c1)CS(N)(=O)=O
InChIInChI=1S/C13H20FNO3S/c1-13(2,3)10(9-19(15,16)17)8-18-12-6-4-5-11(14)7-12/h4-7,10H,8-9H2,1-3H3,(H2,15,16,17)
InChIKeyXWFKBUHSHHQNJL-UHFFFAOYSA-N
XLogP2.16
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonamide
CID 65015475
2-[(2-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 65015618
1-(3-fluorophenoxy)-3-methylbutan-2-amine;hydrochloride
CID 86262538
3,3-dimethyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonamide
CID 65015481
3,3-dimethyl-2-[(1-methylpyrazol-4-yl)oxymethyl]butane-1-sulfonamide
CID 116793917
2-[(3-methoxyphenyl)methoxymethyl]-3,3-dimethylbutane-1-sulfonamide
CID 65015424
2-[(2-ethylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 65015190
2-[(2-bromo-4-methoxyphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 104708677
2-[(4-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 65015202
2-[(4-bromo-2-methylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 65015193
3-(3-fluorophenoxy)-2,2-dimethylpropanamide
CID 82078068
3,3-dimethyl-2-[(2-nitrophenoxy)methyl]butane-1-sulfonamide
CID 65015232

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide?
The IUPAC name of 2-[(3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide (CID 65015281) is 2-[(3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide.
What is the SMILES notation for 2-[(3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide?
The canonical SMILES for 2-[(3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide is CC(C)(C)C(COc1cccc(F)c1)CS(N)(=O)=O.
What is the InChIKey of 2-[(3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide?
The InChIKey is XWFKBUHSHHQNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO3S/c1-13(2,3)10(9-19(15,16)17)8-18-12-6-4-5-11(14)7-12/h4-7,10H,8-9H2,1-3H3,(H2,15,16,17).
What are the key properties of 2-[(3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide?
2-[(3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide has a molecular weight of 289.37 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide is sourced from PubChem (CID 65015281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).