5-bromo-N-(3-ethylsulfonylpropyl)-4-fluoro-2-methylaniline

C12H17BrFNO2S — CID 103238572

IUPAC5-bromo-N-(3-ethylsulfonylpropyl)-4-fluoro-2-methylaniline
SMILESCCS(=O)(=O)CCCNc1cc(Br)c(F)cc1C
InChIInChI=1S/C12H17BrFNO2S/c1-3-18(16,17)6-4-5-15-12-8-10(13)11(14)7-9(12)2/h7-8,15H,3-6H2,1-2H3
InChIKeyPTBSHNLSNCLHJV-UHFFFAOYSA-N
MW338.24 g/mol
LogP3.13
Rot. Bonds6

About 5-bromo-N-(3-ethylsulfonylpropyl)-4-fluoro-2-methylaniline

5-bromo-N-(3-ethylsulfonylpropyl)-4-fluoro-2-methylaniline (PubChem CID 103238572) has the molecular formula C12H17BrFNO2S and a molecular weight of 338.24 g/mol. Its IUPAC name is 5-bromo-N-(3-ethylsulfonylpropyl)-4-fluoro-2-methylaniline.

Molecular Properties

Compound Name5-bromo-N-(3-ethylsulfonylpropyl)-4-fluoro-2-methylaniline
PubChem CID103238572
Molecular FormulaC12H17BrFNO2S
Molecular Weight338.24 g/mol
Exact Mass337.01
IUPAC Name5-bromo-N-(3-ethylsulfonylpropyl)-4-fluoro-2-methylaniline
SMILESCCS(=O)(=O)CCCNc1cc(Br)c(F)cc1C
InChIInChI=1S/C12H17BrFNO2S/c1-3-18(16,17)6-4-5-15-12-8-10(13)11(14)7-9(12)2/h7-8,15H,3-6H2,1-2H3
InChIKeyPTBSHNLSNCLHJV-UHFFFAOYSA-N
XLogP3.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 53.13
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-ethylsulfonylpropyl)-4-fluoro-2-methylaniline?
The IUPAC name of 5-bromo-N-(3-ethylsulfonylpropyl)-4-fluoro-2-methylaniline (CID 103238572) is 5-bromo-N-(3-ethylsulfonylpropyl)-4-fluoro-2-methylaniline.
What is the SMILES notation for 5-bromo-N-(3-ethylsulfonylpropyl)-4-fluoro-2-methylaniline?
The canonical SMILES for 5-bromo-N-(3-ethylsulfonylpropyl)-4-fluoro-2-methylaniline is CCS(=O)(=O)CCCNc1cc(Br)c(F)cc1C.
What is the InChIKey of 5-bromo-N-(3-ethylsulfonylpropyl)-4-fluoro-2-methylaniline?
The InChIKey is PTBSHNLSNCLHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO2S/c1-3-18(16,17)6-4-5-15-12-8-10(13)11(14)7-9(12)2/h7-8,15H,3-6H2,1-2H3.
What are the key properties of 5-bromo-N-(3-ethylsulfonylpropyl)-4-fluoro-2-methylaniline?
5-bromo-N-(3-ethylsulfonylpropyl)-4-fluoro-2-methylaniline has a molecular weight of 338.24 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-ethylsulfonylpropyl)-4-fluoro-2-methylaniline is sourced from PubChem (CID 103238572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).