N-(4-acetylphenyl)-4-(4-chlorophenyl)sulfanylbutanamide

C18H18ClNO2S — CID 41272367

IUPACN-(4-acetylphenyl)-4-(4-chlorophenyl)sulfanylbutanamide
SMILESCC(=O)c1ccc(NC(=O)CCCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNO2S/c1-13(21)14-4-8-16(9-5-14)20-18(22)3-2-12-23-17-10-6-15(19)7-11-17/h4-11H,2-3,12H2,1H3,(H,20,22)
InChIKeyHMEOJAIICWFGOH-UHFFFAOYSA-N
MW347.87 g/mol
LogP5.05
Rot. Bonds7

About N-(4-acetylphenyl)-4-(4-chlorophenyl)sulfanylbutanamide

N-(4-acetylphenyl)-4-(4-chlorophenyl)sulfanylbutanamide (PubChem CID 41272367) has the molecular formula C18H18ClNO2S and a molecular weight of 347.87 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-(4-chlorophenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4-(4-chlorophenyl)sulfanylbutanamide
PubChem CID41272367
Molecular FormulaC18H18ClNO2S
Molecular Weight347.87 g/mol
Exact Mass347.07
IUPAC NameN-(4-acetylphenyl)-4-(4-chlorophenyl)sulfanylbutanamide
SMILESCC(=O)c1ccc(NC(=O)CCCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNO2S/c1-13(21)14-4-8-16(9-5-14)20-18(22)3-2-12-23-17-10-6-15(19)7-11-17/h4-11H,2-3,12H2,1H3,(H,20,22)
InChIKeyHMEOJAIICWFGOH-UHFFFAOYSA-N
XLogP5.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.87
LogP ≤ 55.05
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

[2-(4-acetylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191807
N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086497
butyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate
CID 7927019
N-(4-aminophenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 28555537
3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)propanamide
CID 846817
N-(4-butylphenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 17257472
3-(4-chlorophenyl)sulfanyl-N-[4-[(S)-methylsulfinyl]phenyl]propanamide
CID 95778337
N-(4-acetylphenyl)-3-(2-chlorophenyl)sulfanylpropanamide
CID 26665399
N-[4-[2-(4-chlorophenyl)sulfanylacetyl]phenyl]butanamide
CID 7434036
N-(4-acetyl-1,3-thiazol-2-yl)-4-(4-chlorophenyl)sulfanylbutanamide
CID 134030860
4-(4-chlorophenyl)sulfanyl-N-(4-pyrimidin-2-yloxyphenyl)butanamide
CID 60549417
4-(4-acetylphenoxy)-N-(4-methylsulfanylphenyl)butanamide
CID 27364869

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-4-(4-chlorophenyl)sulfanylbutanamide?
The IUPAC name of N-(4-acetylphenyl)-4-(4-chlorophenyl)sulfanylbutanamide (CID 41272367) is N-(4-acetylphenyl)-4-(4-chlorophenyl)sulfanylbutanamide.
What is the SMILES notation for N-(4-acetylphenyl)-4-(4-chlorophenyl)sulfanylbutanamide?
The canonical SMILES for N-(4-acetylphenyl)-4-(4-chlorophenyl)sulfanylbutanamide is CC(=O)c1ccc(NC(=O)CCCSc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4-(4-chlorophenyl)sulfanylbutanamide?
The InChIKey is HMEOJAIICWFGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2S/c1-13(21)14-4-8-16(9-5-14)20-18(22)3-2-12-23-17-10-6-15(19)7-11-17/h4-11H,2-3,12H2,1H3,(H,20,22).
What are the key properties of N-(4-acetylphenyl)-4-(4-chlorophenyl)sulfanylbutanamide?
N-(4-acetylphenyl)-4-(4-chlorophenyl)sulfanylbutanamide has a molecular weight of 347.87 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-4-(4-chlorophenyl)sulfanylbutanamide is sourced from PubChem (CID 41272367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).