N-(2-benzoyl-4-methylphenyl)-4-(4-fluorophenyl)sulfanylbutanamide

C24H22FNO2S — CID 41086955

IUPACN-(2-benzoyl-4-methylphenyl)-4-(4-fluorophenyl)sulfanylbutanamide
SMILESCc1ccc(NC(=O)CCCSc2ccc(F)cc2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C24H22FNO2S/c1-17-9-14-22(21(16-17)24(28)18-6-3-2-4-7-18)26-23(27)8-5-15-29-20-12-10-19(25)11-13-20/h2-4,6-7,9-14,16H,5,8,15H2,1H3,(H,26,27)
InChIKeyVQIUUPDXBSSDLJ-UHFFFAOYSA-N
MW407.51 g/mol
LogP5.88
Rot. Bonds8

About N-(2-benzoyl-4-methylphenyl)-4-(4-fluorophenyl)sulfanylbutanamide

N-(2-benzoyl-4-methylphenyl)-4-(4-fluorophenyl)sulfanylbutanamide (PubChem CID 41086955) has the molecular formula C24H22FNO2S and a molecular weight of 407.51 g/mol. Its IUPAC name is N-(2-benzoyl-4-methylphenyl)-4-(4-fluorophenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(2-benzoyl-4-methylphenyl)-4-(4-fluorophenyl)sulfanylbutanamide
PubChem CID41086955
Molecular FormulaC24H22FNO2S
Molecular Weight407.51 g/mol
Exact Mass407.14
IUPAC NameN-(2-benzoyl-4-methylphenyl)-4-(4-fluorophenyl)sulfanylbutanamide
SMILESCc1ccc(NC(=O)CCCSc2ccc(F)cc2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C24H22FNO2S/c1-17-9-14-22(21(16-17)24(28)18-6-3-2-4-7-18)26-23(27)8-5-15-29-20-12-10-19(25)11-13-20/h2-4,6-7,9-14,16H,5,8,15H2,1H3,(H,26,27)
InChIKeyVQIUUPDXBSSDLJ-UHFFFAOYSA-N
XLogP5.88
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.88
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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Related Compounds

N-(2-benzoyl-4-chlorophenyl)-4-phenylsulfanylbutanamide
CID 41085814
N-(2-benzoyl-4-methylphenyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 8700658
4-(benzenesulfonyl)-N-(2-benzoyl-4-methylphenyl)butanamide
CID 16804021
N-(2-benzoyl-4-methylphenyl)-4-ethylsulfanylbenzamide
CID 41044372
N-(4-fluorophenyl)-4-(4-methylphenyl)sulfanylbutanamide
CID 41086197
N-(2-benzoyl-4-methylphenyl)-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]benzamide
CID 41126334
N-(2-benzoyl-4-methylphenyl)-2-[3-(4-fluorophenyl)sulfonylpropanoylamino]benzamide
CID 44994815
4-(2-benzoyl-4-fluoroanilino)-4-oxobutanoic acid
CID 167845601
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxy-4-methylphenyl)butanamide
CID 7979690
N-(2-benzoyl-4-methylphenyl)-2,2,2-trifluoroacetamide
CID 4702291
4-(4-chlorophenyl)sulfanyl-N-(2,4-difluorophenyl)butanamide
CID 2088465
N-(2-benzoyl-4-methylphenyl)-2-piperidin-1-ylacetamide
CID 1360092

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-4-methylphenyl)-4-(4-fluorophenyl)sulfanylbutanamide?
The IUPAC name of N-(2-benzoyl-4-methylphenyl)-4-(4-fluorophenyl)sulfanylbutanamide (CID 41086955) is N-(2-benzoyl-4-methylphenyl)-4-(4-fluorophenyl)sulfanylbutanamide.
What is the SMILES notation for N-(2-benzoyl-4-methylphenyl)-4-(4-fluorophenyl)sulfanylbutanamide?
The canonical SMILES for N-(2-benzoyl-4-methylphenyl)-4-(4-fluorophenyl)sulfanylbutanamide is Cc1ccc(NC(=O)CCCSc2ccc(F)cc2)c(C(=O)c2ccccc2)c1.
What is the InChIKey of N-(2-benzoyl-4-methylphenyl)-4-(4-fluorophenyl)sulfanylbutanamide?
The InChIKey is VQIUUPDXBSSDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO2S/c1-17-9-14-22(21(16-17)24(28)18-6-3-2-4-7-18)26-23(27)8-5-15-29-20-12-10-19(25)11-13-20/h2-4,6-7,9-14,16H,5,8,15H2,1H3,(H,26,27).
What are the key properties of N-(2-benzoyl-4-methylphenyl)-4-(4-fluorophenyl)sulfanylbutanamide?
N-(2-benzoyl-4-methylphenyl)-4-(4-fluorophenyl)sulfanylbutanamide has a molecular weight of 407.51 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-4-methylphenyl)-4-(4-fluorophenyl)sulfanylbutanamide is sourced from PubChem (CID 41086955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).