N-(3-acetylphenyl)-4-phenylsulfanylbutanamide

C18H19NO2S — CID 2521773

IUPACN-(3-acetylphenyl)-4-phenylsulfanylbutanamide
SMILESCC(=O)c1cccc(NC(=O)CCCSc2ccccc2)c1
InChIInChI=1S/C18H19NO2S/c1-14(20)15-7-5-8-16(13-15)19-18(21)11-6-12-22-17-9-3-2-4-10-17/h2-5,7-10,13H,6,11-12H2,1H3,(H,19,21)
InChIKeyJTKWCQCWHXPSHN-UHFFFAOYSA-N
MW313.42 g/mol
LogP4.40
Rot. Bonds7

About N-(3-acetylphenyl)-4-phenylsulfanylbutanamide

N-(3-acetylphenyl)-4-phenylsulfanylbutanamide (PubChem CID 2521773) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is N-(3-acetylphenyl)-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-4-phenylsulfanylbutanamide
PubChem CID2521773
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC NameN-(3-acetylphenyl)-4-phenylsulfanylbutanamide
SMILESCC(=O)c1cccc(NC(=O)CCCSc2ccccc2)c1
InChIInChI=1S/C18H19NO2S/c1-14(20)15-7-5-8-16(13-15)19-18(21)11-6-12-22-17-9-3-2-4-10-17/h2-5,7-10,13H,6,11-12H2,1H3,(H,19,21)
InChIKeyJTKWCQCWHXPSHN-UHFFFAOYSA-N
XLogP4.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.40
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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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-4-phenylsulfanylbutanamide?
The IUPAC name of N-(3-acetylphenyl)-4-phenylsulfanylbutanamide (CID 2521773) is N-(3-acetylphenyl)-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-(3-acetylphenyl)-4-phenylsulfanylbutanamide?
The canonical SMILES for N-(3-acetylphenyl)-4-phenylsulfanylbutanamide is CC(=O)c1cccc(NC(=O)CCCSc2ccccc2)c1.
What is the InChIKey of N-(3-acetylphenyl)-4-phenylsulfanylbutanamide?
The InChIKey is JTKWCQCWHXPSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-14(20)15-7-5-8-16(13-15)19-18(21)11-6-12-22-17-9-3-2-4-10-17/h2-5,7-10,13H,6,11-12H2,1H3,(H,19,21).
What are the key properties of N-(3-acetylphenyl)-4-phenylsulfanylbutanamide?
N-(3-acetylphenyl)-4-phenylsulfanylbutanamide has a molecular weight of 313.42 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-4-phenylsulfanylbutanamide is sourced from PubChem (CID 2521773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).