N-(3-acetylphenyl)-2-[(4-bromophenyl)methylsulfanyl]acetamide

C17H16BrNO2S — CID 1248089

IUPACN-(3-acetylphenyl)-2-[(4-bromophenyl)methylsulfanyl]acetamide
SMILESCC(=O)c1cccc(NC(=O)CSCc2ccc(Br)cc2)c1
InChIInChI=1S/C17H16BrNO2S/c1-12(20)14-3-2-4-16(9-14)19-17(21)11-22-10-13-5-7-15(18)8-6-13/h2-9H,10-11H2,1H3,(H,19,21)
InChIKeyZGDRUKVBOWRELE-UHFFFAOYSA-N
MW378.29 g/mol
LogP4.52
Rot. Bonds6

About N-(3-acetylphenyl)-2-[(4-bromophenyl)methylsulfanyl]acetamide

N-(3-acetylphenyl)-2-[(4-bromophenyl)methylsulfanyl]acetamide (PubChem CID 1248089) has the molecular formula C17H16BrNO2S and a molecular weight of 378.29 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[(4-bromophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[(4-bromophenyl)methylsulfanyl]acetamide
PubChem CID1248089
Molecular FormulaC17H16BrNO2S
Molecular Weight378.29 g/mol
Exact Mass377.01
IUPAC NameN-(3-acetylphenyl)-2-[(4-bromophenyl)methylsulfanyl]acetamide
SMILESCC(=O)c1cccc(NC(=O)CSCc2ccc(Br)cc2)c1
InChIInChI=1S/C17H16BrNO2S/c1-12(20)14-3-2-4-16(9-14)19-17(21)11-22-10-13-5-7-15(18)8-6-13/h2-9H,10-11H2,1H3,(H,19,21)
InChIKeyZGDRUKVBOWRELE-UHFFFAOYSA-N
XLogP4.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(Benzoylsulfanyl)-N-(2-methylphenyl)acetamide
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N-[(3-acetylphenyl)carbamothioyl]-4-bromobenzamide
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1-(4-Bromophenyl)-3-[(3-methylphenyl)amino]-1-propanone
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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[(4-bromophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[(4-bromophenyl)methylsulfanyl]acetamide (CID 1248089) is N-(3-acetylphenyl)-2-[(4-bromophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[(4-bromophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[(4-bromophenyl)methylsulfanyl]acetamide is CC(=O)c1cccc(NC(=O)CSCc2ccc(Br)cc2)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-[(4-bromophenyl)methylsulfanyl]acetamide?
The InChIKey is ZGDRUKVBOWRELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2S/c1-12(20)14-3-2-4-16(9-14)19-17(21)11-22-10-13-5-7-15(18)8-6-13/h2-9H,10-11H2,1H3,(H,19,21).
What are the key properties of N-(3-acetylphenyl)-2-[(4-bromophenyl)methylsulfanyl]acetamide?
N-(3-acetylphenyl)-2-[(4-bromophenyl)methylsulfanyl]acetamide has a molecular weight of 378.29 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[(4-bromophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 1248089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).