N-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide

C23H19N3O2S — CID 112759144

IUPACN-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
SMILESCC(=O)Nc1ccc(NC(=O)c2ccccc2SCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H19N3O2S/c1-16(27)25-19-10-12-20(13-11-19)26-23(28)21-4-2-3-5-22(21)29-15-18-8-6-17(14-24)7-9-18/h2-13H,15H2,1H3,(H,25,27)(H,26,28)
InChIKeyGLYVVZYXSBHUJI-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.06
Rot. Bonds6

About N-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide

N-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide (PubChem CID 112759144) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
PubChem CID112759144
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC NameN-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
SMILESCC(=O)Nc1ccc(NC(=O)c2ccccc2SCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H19N3O2S/c1-16(27)25-19-10-12-20(13-11-19)26-23(28)21-4-2-3-5-22(21)29-15-18-8-6-17(14-24)7-9-18/h2-13H,15H2,1H3,(H,25,27)(H,26,28)
InChIKeyGLYVVZYXSBHUJI-UHFFFAOYSA-N
XLogP5.06
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112763239
N-(2-acetamidoethyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 78772625
2-[(4-cyanophenyl)methylsulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
CID 112791205
2-[(4-cyanophenyl)methylsulfanyl]-N-propylbenzamide
CID 30878901
2-[(4-cyanophenyl)methylsulfanyl]-N-[6-(2-methylimidazol-1-yl)-3-pyridinyl]benzamide
CID 78902311
N-[(4-chlorophenyl)methyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 26533303
2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(diethylamino)ethyl]benzamide
CID 112759750
2-benzylsulfanyl-N-(4-chlorophenyl)benzamide
CID 1313702
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 42980709
N-[1-(3-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112759044
2-methylsulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 2233430
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylbenzamide
CID 112766918

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide (CID 112759144) is N-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide is CC(=O)Nc1ccc(NC(=O)c2ccccc2SCc2ccc(C#N)cc2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide?
The InChIKey is GLYVVZYXSBHUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-16(27)25-19-10-12-20(13-11-19)26-23(28)21-4-2-3-5-22(21)29-15-18-8-6-17(14-24)7-9-18/h2-13H,15H2,1H3,(H,25,27)(H,26,28).
What are the key properties of N-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide?
N-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide has a molecular weight of 401.49 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide is sourced from PubChem (CID 112759144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).