2,4-difluoro-N-[4-(4-methylsulfanylanilino)-4-oxobutyl]benzamide

C18H18F2N2O2S — CID 27365072

IUPAC2,4-difluoro-N-[4-(4-methylsulfanylanilino)-4-oxobutyl]benzamide
SMILESCSc1ccc(NC(=O)CCCNC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C18H18F2N2O2S/c1-25-14-7-5-13(6-8-14)22-17(23)3-2-10-21-18(24)15-9-4-12(19)11-16(15)20/h4-9,11H,2-3,10H2,1H3,(H,21,24)(H,22,23)
InChIKeyVVJQJIACRAKZJP-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.84
Rot. Bonds7

About 2,4-difluoro-N-[4-(4-methylsulfanylanilino)-4-oxobutyl]benzamide

2,4-difluoro-N-[4-(4-methylsulfanylanilino)-4-oxobutyl]benzamide (PubChem CID 27365072) has the molecular formula C18H18F2N2O2S and a molecular weight of 364.42 g/mol. Its IUPAC name is 2,4-difluoro-N-[4-(4-methylsulfanylanilino)-4-oxobutyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[4-(4-methylsulfanylanilino)-4-oxobutyl]benzamide
PubChem CID27365072
Molecular FormulaC18H18F2N2O2S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name2,4-difluoro-N-[4-(4-methylsulfanylanilino)-4-oxobutyl]benzamide
SMILESCSc1ccc(NC(=O)CCCNC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C18H18F2N2O2S/c1-25-14-7-5-13(6-8-14)22-17(23)3-2-10-21-18(24)15-9-4-12(19)11-16(15)20/h4-9,11H,2-3,10H2,1H3,(H,21,24)(H,22,23)
InChIKeyVVJQJIACRAKZJP-UHFFFAOYSA-N
XLogP3.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-[4-oxo-4-[4-(phenylcarbamoylamino)anilino]butyl]benzamide
CID 30779997
N-[4-(3,5-dimethylanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 78802707
2,4-difluoro-N-[4-oxo-4-[4-(triazol-2-yl)anilino]butyl]benzamide
CID 86998515
N-[4-(3-bromoanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 30448942
2,4-difluoro-N-[4-(4-fluoro-2-methylanilino)-4-oxobutyl]benzamide
CID 30492931
N-[4-(3-chloroanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 30449515
2,4-difluoro-N-[4-oxo-4-(3-propan-2-ylanilino)butyl]benzamide
CID 55376253
2,4-difluoro-N-[4-oxo-4-[4-(1,3-thiazol-2-yl)anilino]butyl]benzamide
CID 24648849
N-[4-(4-chloroanilino)-4-oxobutyl]-4-fluoro-2-iodobenzamide
CID 55861961
N-[4-[3-(ethylaminomethyl)anilino]-4-oxobutyl]-2,4-difluorobenzamide
CID 119438363
3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid
CID 119176967
2,4-difluoro-N-[4-(3-methylbutylamino)-4-oxobutyl]benzamide
CID 78803699

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[4-(4-methylsulfanylanilino)-4-oxobutyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[4-(4-methylsulfanylanilino)-4-oxobutyl]benzamide (CID 27365072) is 2,4-difluoro-N-[4-(4-methylsulfanylanilino)-4-oxobutyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[4-(4-methylsulfanylanilino)-4-oxobutyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[4-(4-methylsulfanylanilino)-4-oxobutyl]benzamide is CSc1ccc(NC(=O)CCCNC(=O)c2ccc(F)cc2F)cc1.
What is the InChIKey of 2,4-difluoro-N-[4-(4-methylsulfanylanilino)-4-oxobutyl]benzamide?
The InChIKey is VVJQJIACRAKZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O2S/c1-25-14-7-5-13(6-8-14)22-17(23)3-2-10-21-18(24)15-9-4-12(19)11-16(15)20/h4-9,11H,2-3,10H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 2,4-difluoro-N-[4-(4-methylsulfanylanilino)-4-oxobutyl]benzamide?
2,4-difluoro-N-[4-(4-methylsulfanylanilino)-4-oxobutyl]benzamide has a molecular weight of 364.42 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[4-(4-methylsulfanylanilino)-4-oxobutyl]benzamide is sourced from PubChem (CID 27365072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).