N-(2,4-difluorophenyl)sulfonyl-3-(2-methylpropoxy)propanamide

C13H17F2NO4S — CID 51086024

IUPACN-(2,4-difluorophenyl)sulfonyl-3-(2-methylpropoxy)propanamide
SMILESCC(C)COCCC(=O)NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H17F2NO4S/c1-9(2)8-20-6-5-13(17)16-21(18,19)12-4-3-10(14)7-11(12)15/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyFRDVGSUDOCGJEC-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.83
Rot. Bonds7

About N-(2,4-difluorophenyl)sulfonyl-3-(2-methylpropoxy)propanamide

N-(2,4-difluorophenyl)sulfonyl-3-(2-methylpropoxy)propanamide (PubChem CID 51086024) has the molecular formula C13H17F2NO4S and a molecular weight of 321.35 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)sulfonyl-3-(2-methylpropoxy)propanamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)sulfonyl-3-(2-methylpropoxy)propanamide
PubChem CID51086024
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC NameN-(2,4-difluorophenyl)sulfonyl-3-(2-methylpropoxy)propanamide
SMILESCC(C)COCCC(=O)NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H17F2NO4S/c1-9(2)8-20-6-5-13(17)16-21(18,19)12-4-3-10(14)7-11(12)15/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyFRDVGSUDOCGJEC-UHFFFAOYSA-N
XLogP1.83
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.83
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-(2-methylpropoxy)propanamide?
The IUPAC name of N-(2,4-difluorophenyl)sulfonyl-3-(2-methylpropoxy)propanamide (CID 51086024) is N-(2,4-difluorophenyl)sulfonyl-3-(2-methylpropoxy)propanamide.
What is the SMILES notation for N-(2,4-difluorophenyl)sulfonyl-3-(2-methylpropoxy)propanamide?
The canonical SMILES for N-(2,4-difluorophenyl)sulfonyl-3-(2-methylpropoxy)propanamide is CC(C)COCCC(=O)NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-(2,4-difluorophenyl)sulfonyl-3-(2-methylpropoxy)propanamide?
The InChIKey is FRDVGSUDOCGJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-9(2)8-20-6-5-13(17)16-21(18,19)12-4-3-10(14)7-11(12)15/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of N-(2,4-difluorophenyl)sulfonyl-3-(2-methylpropoxy)propanamide?
N-(2,4-difluorophenyl)sulfonyl-3-(2-methylpropoxy)propanamide has a molecular weight of 321.35 g/mol, XLogP of 1.83, 7 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-(2-methylpropoxy)propanamide is sourced from PubChem (CID 51086024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).