3-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylbenzamide

C19H18N2O2S — CID 99840514

IUPAC3-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylbenzamide
SMILESCC(=O)c1cc(C(=O)Nc2ccccc2SCCC#N)ccc1C
InChIInChI=1S/C19H18N2O2S/c1-13-8-9-15(12-16(13)14(2)22)19(23)21-17-6-3-4-7-18(17)24-11-5-10-20/h3-4,6-9,12H,5,11H2,1-2H3,(H,21,23)
InChIKeyXBLYKRAVYDMGDZ-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.46
Rot. Bonds6

About 3-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylbenzamide

3-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylbenzamide (PubChem CID 99840514) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 3-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylbenzamide
PubChem CID99840514
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name3-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylbenzamide
SMILESCC(=O)c1cc(C(=O)Nc2ccccc2SCCC#N)ccc1C
InChIInChI=1S/C19H18N2O2S/c1-13-8-9-15(12-16(13)14(2)22)19(23)21-17-6-3-4-7-18(17)24-11-5-10-20/h3-4,6-9,12H,5,11H2,1-2H3,(H,21,23)
InChIKeyXBLYKRAVYDMGDZ-UHFFFAOYSA-N
XLogP4.46
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylsulfonylbenzamide
CID 75467241
5-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]thiophene-2-carboxamide
CID 75467297
2-(3-acetylphenoxy)-N-[2-(2-cyanoethylsulfanyl)phenyl]acetamide
CID 75467334
N-[2-(2-cyanoethylsulfanyl)phenyl]-2-propan-2-ylsulfanylacetamide
CID 75467270
N-[2-(2-cyanoethylsulfanyl)phenyl]cyclobutanecarboxamide
CID 75467236
3-hydroxy-4-methyl-N-(2-methylsulfanylphenyl)benzamide
CID 103955489
N-[2-(2-cyanoethylsulfanyl)phenyl]-5-nitrothiophene-2-carboxamide
CID 4259217
3-bromo-4-methyl-N-(2-methylsulfanylphenyl)benzamide
CID 81472688
N-(2-acetylphenyl)-3-fluoro-4-methylbenzamide
CID 17407608
N-(2-acetylphenyl)-3-amino-4-methylbenzamide
CID 110488218
3-methyl-4-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
CID 16962409
N-[2-(difluoromethylsulfanyl)phenyl]-4-hydroxy-3-methylbenzamide
CID 103956330

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylbenzamide (CID 99840514) is 3-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylbenzamide is CC(=O)c1cc(C(=O)Nc2ccccc2SCCC#N)ccc1C.
What is the InChIKey of 3-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylbenzamide?
The InChIKey is XBLYKRAVYDMGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-13-8-9-15(12-16(13)14(2)22)19(23)21-17-6-3-4-7-18(17)24-11-5-10-20/h3-4,6-9,12H,5,11H2,1-2H3,(H,21,23).
What are the key properties of 3-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylbenzamide?
3-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylbenzamide has a molecular weight of 338.43 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 99840514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).