5-amino-2,4-difluoro-N-(3-methylsulfinylpropyl)benzamide

C11H14F2N2O2S — CID 113487107

IUPAC5-amino-2,4-difluoro-N-(3-methylsulfinylpropyl)benzamide
SMILESCS(=O)CCCNC(=O)c1cc(N)c(F)cc1F
InChIInChI=1S/C11H14F2N2O2S/c1-18(17)4-2-3-15-11(16)7-5-10(14)9(13)6-8(7)12/h5-6H,2-4,14H2,1H3,(H,15,16)
InChIKeyMYYUBWHAGFYNKZ-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.05
Rot. Bonds5

About 5-amino-2,4-difluoro-N-(3-methylsulfinylpropyl)benzamide

5-amino-2,4-difluoro-N-(3-methylsulfinylpropyl)benzamide (PubChem CID 113487107) has the molecular formula C11H14F2N2O2S and a molecular weight of 276.31 g/mol. Its IUPAC name is 5-amino-2,4-difluoro-N-(3-methylsulfinylpropyl)benzamide.

Molecular Properties

Compound Name5-amino-2,4-difluoro-N-(3-methylsulfinylpropyl)benzamide
PubChem CID113487107
Molecular FormulaC11H14F2N2O2S
Molecular Weight276.31 g/mol
Exact Mass276.07
IUPAC Name5-amino-2,4-difluoro-N-(3-methylsulfinylpropyl)benzamide
SMILESCS(=O)CCCNC(=O)c1cc(N)c(F)cc1F
InChIInChI=1S/C11H14F2N2O2S/c1-18(17)4-2-3-15-11(16)7-5-10(14)9(13)6-8(7)12/h5-6H,2-4,14H2,1H3,(H,15,16)
InChIKeyMYYUBWHAGFYNKZ-UHFFFAOYSA-N
XLogP1.05
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.05
H-Bond Donors ≤ 52
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

5-amino-2,4-difluoro-N-hexylbenzamide
CID 61113245
5-amino-2,4-dimethyl-N-(3-methylsulfinylpropyl)benzamide
CID 102705947
2,4-difluoro-N-(2-methylsulfinylethyl)-5-sulfamoylbenzamide
CID 113480656
5-amino-2-fluoro-4-(3-methylsulfinylpropylamino)benzoic acid
CID 113487222
5-amino-2,4-difluoro-N-(2-sulfamoylethyl)benzamide
CID 61094642
4-bromo-2,6-difluoro-N-[3-[(R)-methylsulfinyl]propyl]benzamide
CID 97051469
N-(2-acetamidoethyl)-5-amino-2-bromo-4-fluorobenzamide
CID 55118573
3-fluoro-N-(3-methylsulfinylpropyl)pyridine-4-carboxamide
CID 115646493
5-amino-N-(2-cyclopentylethyl)-2,4-difluorobenzamide
CID 61102915
2-bromo-6-fluoro-N-(3-methylsulfinylpropyl)benzamide
CID 115679027
2-fluoro-4-methyl-N-(2-methylsulfinylethyl)benzamide
CID 115678998
5-fluoro-2-(methylamino)-N-(3-methylsulfinylpropyl)pyridine-3-carboxamide
CID 114035105

Frequently Asked Questions

What is the IUPAC name of 5-amino-2,4-difluoro-N-(3-methylsulfinylpropyl)benzamide?
The IUPAC name of 5-amino-2,4-difluoro-N-(3-methylsulfinylpropyl)benzamide (CID 113487107) is 5-amino-2,4-difluoro-N-(3-methylsulfinylpropyl)benzamide.
What is the SMILES notation for 5-amino-2,4-difluoro-N-(3-methylsulfinylpropyl)benzamide?
The canonical SMILES for 5-amino-2,4-difluoro-N-(3-methylsulfinylpropyl)benzamide is CS(=O)CCCNC(=O)c1cc(N)c(F)cc1F.
What is the InChIKey of 5-amino-2,4-difluoro-N-(3-methylsulfinylpropyl)benzamide?
The InChIKey is MYYUBWHAGFYNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O2S/c1-18(17)4-2-3-15-11(16)7-5-10(14)9(13)6-8(7)12/h5-6H,2-4,14H2,1H3,(H,15,16).
What are the key properties of 5-amino-2,4-difluoro-N-(3-methylsulfinylpropyl)benzamide?
5-amino-2,4-difluoro-N-(3-methylsulfinylpropyl)benzamide has a molecular weight of 276.31 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,4-difluoro-N-(3-methylsulfinylpropyl)benzamide is sourced from PubChem (CID 113487107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).