3,5-difluoro-4-pentylsulfonylaniline

C11H15F2NO2S — CID 61368233

IUPAC3,5-difluoro-4-pentylsulfonylaniline
SMILESCCCCCS(=O)(=O)c1c(F)cc(N)cc1F
InChIInChI=1S/C11H15F2NO2S/c1-2-3-4-5-17(15,16)11-9(12)6-8(14)7-10(11)13/h6-7H,2-5,14H2,1H3
InChIKeyXBWNGZSADYKACY-UHFFFAOYSA-N
MW263.31 g/mol
LogP2.51
Rot. Bonds5

About 3,5-difluoro-4-pentylsulfonylaniline

3,5-difluoro-4-pentylsulfonylaniline (PubChem CID 61368233) has the molecular formula C11H15F2NO2S and a molecular weight of 263.31 g/mol. Its IUPAC name is 3,5-difluoro-4-pentylsulfonylaniline.

Molecular Properties

Compound Name3,5-difluoro-4-pentylsulfonylaniline
PubChem CID61368233
Molecular FormulaC11H15F2NO2S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Name3,5-difluoro-4-pentylsulfonylaniline
SMILESCCCCCS(=O)(=O)c1c(F)cc(N)cc1F
InChIInChI=1S/C11H15F2NO2S/c1-2-3-4-5-17(15,16)11-9(12)6-8(14)7-10(11)13/h6-7H,2-5,14H2,1H3
InChIKeyXBWNGZSADYKACY-UHFFFAOYSA-N
XLogP2.51
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-4-nonylsulfonylaniline
CID 61366703
3,5-difluoro-4-hexylsulfonylaniline
CID 61366705
4-amino-2,6-difluoro-N-methyl-N-pentylbenzenesulfonamide
CID 54888877
4-[3-(dimethylamino)propylsulfonyl]-3,5-difluoroaniline
CID 114526479
3-fluoro-4-hexylsulfonylaniline
CID 81191687
4-(2-ethylsulfanylethylsulfonyl)-3,5-difluoroaniline
CID 113474111
3,5-difluoro-4-(2-methoxyethylsulfonyl)aniline
CID 61369182
4-amino-2,6-difluoro-N,N-dimethylbenzenesulfonamide
CID 60984863
2-(4-amino-2,6-difluorophenyl)sulfonylacetamide
CID 61366888
5-fluoro-2-octylsulfonylaniline
CID 81185523
4-amino-2,6-difluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 79849886
3,5-difluoro-4-(2-pyridin-4-ylethylsulfonyl)aniline
CID 61367659

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-pentylsulfonylaniline?
The IUPAC name of 3,5-difluoro-4-pentylsulfonylaniline (CID 61368233) is 3,5-difluoro-4-pentylsulfonylaniline.
What is the SMILES notation for 3,5-difluoro-4-pentylsulfonylaniline?
The canonical SMILES for 3,5-difluoro-4-pentylsulfonylaniline is CCCCCS(=O)(=O)c1c(F)cc(N)cc1F.
What is the InChIKey of 3,5-difluoro-4-pentylsulfonylaniline?
The InChIKey is XBWNGZSADYKACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO2S/c1-2-3-4-5-17(15,16)11-9(12)6-8(14)7-10(11)13/h6-7H,2-5,14H2,1H3.
What are the key properties of 3,5-difluoro-4-pentylsulfonylaniline?
3,5-difluoro-4-pentylsulfonylaniline has a molecular weight of 263.31 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-pentylsulfonylaniline is sourced from PubChem (CID 61368233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).