4-(4-methylphenyl)-4-oxo-N-(2-phenylsulfanylphenyl)butanamide

C23H21NO2S — CID 108796287

IUPAC4-(4-methylphenyl)-4-oxo-N-(2-phenylsulfanylphenyl)butanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2ccccc2Sc2ccccc2)cc1
InChIInChI=1S/C23H21NO2S/c1-17-11-13-18(14-12-17)21(25)15-16-23(26)24-20-9-5-6-10-22(20)27-19-7-3-2-4-8-19/h2-14H,15-16H2,1H3,(H,24,26)
InChIKeyXCMRTMWMEJZEDT-UHFFFAOYSA-N
MW375.49 g/mol
LogP5.75
Rot. Bonds7

About 4-(4-methylphenyl)-4-oxo-N-(2-phenylsulfanylphenyl)butanamide

4-(4-methylphenyl)-4-oxo-N-(2-phenylsulfanylphenyl)butanamide (PubChem CID 108796287) has the molecular formula C23H21NO2S and a molecular weight of 375.49 g/mol. Its IUPAC name is 4-(4-methylphenyl)-4-oxo-N-(2-phenylsulfanylphenyl)butanamide.

Molecular Properties

Compound Name4-(4-methylphenyl)-4-oxo-N-(2-phenylsulfanylphenyl)butanamide
PubChem CID108796287
Molecular FormulaC23H21NO2S
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC Name4-(4-methylphenyl)-4-oxo-N-(2-phenylsulfanylphenyl)butanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2ccccc2Sc2ccccc2)cc1
InChIInChI=1S/C23H21NO2S/c1-17-11-13-18(14-12-17)21(25)15-16-23(26)24-20-9-5-6-10-22(20)27-19-7-3-2-4-8-19/h2-14H,15-16H2,1H3,(H,24,26)
InChIKeyXCMRTMWMEJZEDT-UHFFFAOYSA-N
XLogP5.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 78810130
N-(4-methylphenyl)-2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]sulfanylacetamide
CID 34219891
4-(4-methylphenyl)-4-oxo-N-phenylbutanamide
CID 956933
4-(4-chlorophenyl)-N-(2-methylsulfanylphenyl)-4-oxobutanamide
CID 38168905
N-[2-[(2-cyanoacetyl)amino]phenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108922894
2-hydroxy-N-(2-phenylsulfanylphenyl)acetamide
CID 8006850
2-(2,5-dimethylphenyl)-N-(2-phenylsulfanylphenyl)acetamide
CID 28571076
N-(2-methylphenyl)-4-oxo-4-(4-phenylphenyl)butanamide
CID 5003132
4-amino-N-(2-phenylsulfanylphenyl)butanamide
CID 61253617
N-[3-oxo-3-(2-phenylsulfanylanilino)propyl]benzamide
CID 17154606
N-(2-phenylsulfanylphenyl)-2-(propylamino)acetamide
CID 60648203
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate
CID 7749615

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-4-oxo-N-(2-phenylsulfanylphenyl)butanamide?
The IUPAC name of 4-(4-methylphenyl)-4-oxo-N-(2-phenylsulfanylphenyl)butanamide (CID 108796287) is 4-(4-methylphenyl)-4-oxo-N-(2-phenylsulfanylphenyl)butanamide.
What is the SMILES notation for 4-(4-methylphenyl)-4-oxo-N-(2-phenylsulfanylphenyl)butanamide?
The canonical SMILES for 4-(4-methylphenyl)-4-oxo-N-(2-phenylsulfanylphenyl)butanamide is Cc1ccc(C(=O)CCC(=O)Nc2ccccc2Sc2ccccc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-4-oxo-N-(2-phenylsulfanylphenyl)butanamide?
The InChIKey is XCMRTMWMEJZEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2S/c1-17-11-13-18(14-12-17)21(25)15-16-23(26)24-20-9-5-6-10-22(20)27-19-7-3-2-4-8-19/h2-14H,15-16H2,1H3,(H,24,26).
What are the key properties of 4-(4-methylphenyl)-4-oxo-N-(2-phenylsulfanylphenyl)butanamide?
4-(4-methylphenyl)-4-oxo-N-(2-phenylsulfanylphenyl)butanamide has a molecular weight of 375.49 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-4-oxo-N-(2-phenylsulfanylphenyl)butanamide is sourced from PubChem (CID 108796287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).