N-(2,4-difluorophenyl)sulfonyl-3-ethylsulfanylpropanamide

C11H13F2NO3S2 — CID 47052052

IUPACN-(2,4-difluorophenyl)sulfonyl-3-ethylsulfanylpropanamide
SMILESCCSCCC(=O)NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C11H13F2NO3S2/c1-2-18-6-5-11(15)14-19(16,17)10-4-3-8(12)7-9(10)13/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeyXKCFJVGXBUGQNG-UHFFFAOYSA-N
MW309.36 g/mol
LogP1.91
Rot. Bonds6

About N-(2,4-difluorophenyl)sulfonyl-3-ethylsulfanylpropanamide

N-(2,4-difluorophenyl)sulfonyl-3-ethylsulfanylpropanamide (PubChem CID 47052052) has the molecular formula C11H13F2NO3S2 and a molecular weight of 309.36 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)sulfonyl-3-ethylsulfanylpropanamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)sulfonyl-3-ethylsulfanylpropanamide
PubChem CID47052052
Molecular FormulaC11H13F2NO3S2
Molecular Weight309.36 g/mol
Exact Mass309.03
IUPAC NameN-(2,4-difluorophenyl)sulfonyl-3-ethylsulfanylpropanamide
SMILESCCSCCC(=O)NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C11H13F2NO3S2/c1-2-18-6-5-11(15)14-19(16,17)10-4-3-8(12)7-9(10)13/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeyXKCFJVGXBUGQNG-UHFFFAOYSA-N
XLogP1.91
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(2,4-difluorophenyl)sulfonyl-3-ethylsulfanylpropanamide?
The IUPAC name of N-(2,4-difluorophenyl)sulfonyl-3-ethylsulfanylpropanamide (CID 47052052) is N-(2,4-difluorophenyl)sulfonyl-3-ethylsulfanylpropanamide.
What is the SMILES notation for N-(2,4-difluorophenyl)sulfonyl-3-ethylsulfanylpropanamide?
The canonical SMILES for N-(2,4-difluorophenyl)sulfonyl-3-ethylsulfanylpropanamide is CCSCCC(=O)NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-(2,4-difluorophenyl)sulfonyl-3-ethylsulfanylpropanamide?
The InChIKey is XKCFJVGXBUGQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3S2/c1-2-18-6-5-11(15)14-19(16,17)10-4-3-8(12)7-9(10)13/h3-4,7H,2,5-6H2,1H3,(H,14,15).
What are the key properties of N-(2,4-difluorophenyl)sulfonyl-3-ethylsulfanylpropanamide?
N-(2,4-difluorophenyl)sulfonyl-3-ethylsulfanylpropanamide has a molecular weight of 309.36 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)sulfonyl-3-ethylsulfanylpropanamide is sourced from PubChem (CID 47052052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).