3-(2,4-difluorophenyl)sulfonyl-N-ethylpropan-1-amine

C11H15F2NO2S — CID 64645454

IUPAC3-(2,4-difluorophenyl)sulfonyl-N-ethylpropan-1-amine
SMILESCCNCCCS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C11H15F2NO2S/c1-2-14-6-3-7-17(15,16)11-5-4-9(12)8-10(11)13/h4-5,8,14H,2-3,6-7H2,1H3
InChIKeyYKJPMYLLVCNZIG-UHFFFAOYSA-N
MW263.31 g/mol
LogP1.74
Rot. Bonds6

About 3-(2,4-difluorophenyl)sulfonyl-N-ethylpropan-1-amine

3-(2,4-difluorophenyl)sulfonyl-N-ethylpropan-1-amine (PubChem CID 64645454) has the molecular formula C11H15F2NO2S and a molecular weight of 263.31 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)sulfonyl-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)sulfonyl-N-ethylpropan-1-amine
PubChem CID64645454
Molecular FormulaC11H15F2NO2S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Name3-(2,4-difluorophenyl)sulfonyl-N-ethylpropan-1-amine
SMILESCCNCCCS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C11H15F2NO2S/c1-2-14-6-3-7-17(15,16)11-5-4-9(12)8-10(11)13/h4-5,8,14H,2-3,6-7H2,1H3
InChIKeyYKJPMYLLVCNZIG-UHFFFAOYSA-N
XLogP1.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,4-difluorophenyl)sulfonylethyl]-2-methylpropan-2-amine
CID 64646246
1-(4-bromobutylsulfonyl)-2,4-difluorobenzene
CID 43167546
N-[(2,4-difluorophenyl)methyl]-3-(ethylamino)propane-1-sulfonamide
CID 106055202
6-(2,4-difluorophenyl)sulfonyl-N-methylhexan-2-amine
CID 64644461
1-(2-chloroethylsulfonyl)-2,4-difluorobenzene
CID 43345431
6-(2,4-difluorophenyl)sulfonyl-2,2-dimethylhexan-1-amine
CID 106714748
4-(2,4-difluorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 65262832
1-(2,4-difluorophenyl)sulfonyl-3-(propylamino)propan-2-ol
CID 115476595
1-(2,4-difluorophenyl)sulfonyl-N-propylpropan-2-amine
CID 64644856
1-(2,4-difluorophenyl)sulfonylbutan-2-amine
CID 64645054
N-ethyl-N'-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]propane-1,3-diamine
CID 62893183
4-(ethylamino)-N-(2,4,6-trifluorophenyl)butane-1-sulfonamide
CID 106069514

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)sulfonyl-N-ethylpropan-1-amine?
The IUPAC name of 3-(2,4-difluorophenyl)sulfonyl-N-ethylpropan-1-amine (CID 64645454) is 3-(2,4-difluorophenyl)sulfonyl-N-ethylpropan-1-amine.
What is the SMILES notation for 3-(2,4-difluorophenyl)sulfonyl-N-ethylpropan-1-amine?
The canonical SMILES for 3-(2,4-difluorophenyl)sulfonyl-N-ethylpropan-1-amine is CCNCCCS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)sulfonyl-N-ethylpropan-1-amine?
The InChIKey is YKJPMYLLVCNZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO2S/c1-2-14-6-3-7-17(15,16)11-5-4-9(12)8-10(11)13/h4-5,8,14H,2-3,6-7H2,1H3.
What are the key properties of 3-(2,4-difluorophenyl)sulfonyl-N-ethylpropan-1-amine?
3-(2,4-difluorophenyl)sulfonyl-N-ethylpropan-1-amine has a molecular weight of 263.31 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)sulfonyl-N-ethylpropan-1-amine is sourced from PubChem (CID 64645454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).