3,5-difluoro-4-(2-methoxyethylsulfonyl)aniline

C9H11F2NO3S — CID 61369182

IUPAC3,5-difluoro-4-(2-methoxyethylsulfonyl)aniline
SMILESCOCCS(=O)(=O)c1c(F)cc(N)cc1F
InChIInChI=1S/C9H11F2NO3S/c1-15-2-3-16(13,14)9-7(10)4-6(12)5-8(9)11/h4-5H,2-3,12H2,1H3
InChIKeyZWPOAJFUNMTZPE-UHFFFAOYSA-N
MW251.25 g/mol
LogP0.97
Rot. Bonds4

About 3,5-difluoro-4-(2-methoxyethylsulfonyl)aniline

3,5-difluoro-4-(2-methoxyethylsulfonyl)aniline (PubChem CID 61369182) has the molecular formula C9H11F2NO3S and a molecular weight of 251.25 g/mol. Its IUPAC name is 3,5-difluoro-4-(2-methoxyethylsulfonyl)aniline.

Molecular Properties

Compound Name3,5-difluoro-4-(2-methoxyethylsulfonyl)aniline
PubChem CID61369182
Molecular FormulaC9H11F2NO3S
Molecular Weight251.25 g/mol
Exact Mass251.04
IUPAC Name3,5-difluoro-4-(2-methoxyethylsulfonyl)aniline
SMILESCOCCS(=O)(=O)c1c(F)cc(N)cc1F
InChIInChI=1S/C9H11F2NO3S/c1-15-2-3-16(13,14)9-7(10)4-6(12)5-8(9)11/h4-5H,2-3,12H2,1H3
InChIKeyZWPOAJFUNMTZPE-UHFFFAOYSA-N
XLogP0.97
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-4-pentylsulfonylaniline
CID 61368233
3,5-difluoro-4-hexylsulfonylaniline
CID 61366705
3,5-difluoro-4-nonylsulfonylaniline
CID 61366703
4-(2-ethylsulfanylethylsulfonyl)-3,5-difluoroaniline
CID 113474111
4-[3-(dimethylamino)propylsulfonyl]-3,5-difluoroaniline
CID 114526479
2-(4-amino-2,6-difluorophenyl)sulfonyl-N-(2-methoxyethyl)propanamide
CID 61368807
3,5-difluoro-4-(2-pyridin-4-ylethylsulfonyl)aniline
CID 61367659
2-(4-amino-2,6-difluorophenyl)sulfonylacetamide
CID 61366888
4-amino-2,6-difluoro-N-methoxy-N-methylbenzenesulfonamide
CID 60985983
4-amino-2-(2-methoxyethylsulfonyl)phenol
CID 121356121
4-[(4-chloro-3-fluorophenyl)methylsulfonyl]-3,5-difluoroaniline
CID 107885871
1,4-bis(2-methoxyethylsulfonyl)benzene
CID 121011835

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(2-methoxyethylsulfonyl)aniline?
The IUPAC name of 3,5-difluoro-4-(2-methoxyethylsulfonyl)aniline (CID 61369182) is 3,5-difluoro-4-(2-methoxyethylsulfonyl)aniline.
What is the SMILES notation for 3,5-difluoro-4-(2-methoxyethylsulfonyl)aniline?
The canonical SMILES for 3,5-difluoro-4-(2-methoxyethylsulfonyl)aniline is COCCS(=O)(=O)c1c(F)cc(N)cc1F.
What is the InChIKey of 3,5-difluoro-4-(2-methoxyethylsulfonyl)aniline?
The InChIKey is ZWPOAJFUNMTZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO3S/c1-15-2-3-16(13,14)9-7(10)4-6(12)5-8(9)11/h4-5H,2-3,12H2,1H3.
What are the key properties of 3,5-difluoro-4-(2-methoxyethylsulfonyl)aniline?
3,5-difluoro-4-(2-methoxyethylsulfonyl)aniline has a molecular weight of 251.25 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(2-methoxyethylsulfonyl)aniline is sourced from PubChem (CID 61369182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).