2-bromo-5-methyl-N-(2-phenylsulfanylethyl)benzamide

C16H16BrNOS — CID 80965861

IUPAC2-bromo-5-methyl-N-(2-phenylsulfanylethyl)benzamide
SMILESCc1ccc(Br)c(C(=O)NCCSc2ccccc2)c1
InChIInChI=1S/C16H16BrNOS/c1-12-7-8-15(17)14(11-12)16(19)18-9-10-20-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,18,19)
InChIKeyAQRNLNOTOFCQIO-UHFFFAOYSA-N
MW350.28 g/mol
LogP4.28
Rot. Bonds5

About 2-bromo-5-methyl-N-(2-phenylsulfanylethyl)benzamide

2-bromo-5-methyl-N-(2-phenylsulfanylethyl)benzamide (PubChem CID 80965861) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is 2-bromo-5-methyl-N-(2-phenylsulfanylethyl)benzamide.

Molecular Properties

Compound Name2-bromo-5-methyl-N-(2-phenylsulfanylethyl)benzamide
PubChem CID80965861
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC Name2-bromo-5-methyl-N-(2-phenylsulfanylethyl)benzamide
SMILESCc1ccc(Br)c(C(=O)NCCSc2ccccc2)c1
InChIInChI=1S/C16H16BrNOS/c1-12-7-8-15(17)14(11-12)16(19)18-9-10-20-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,18,19)
InChIKeyAQRNLNOTOFCQIO-UHFFFAOYSA-N
XLogP4.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethoxy)-5-methyl-N-(2-phenylsulfanylethyl)benzamide
CID 118764914
2-bromo-5-methyl-N-(3-phenylbutyl)benzamide
CID 80999630
2-bromo-4-chloro-N-(2-phenylsulfanylethyl)benzamide
CID 103763452
2-bromo-5-(cyclopropylsulfamoyl)-N-(2-phenylsulfanylethyl)benzamide
CID 26444801
3-bromo-2-chloro-N-(2-phenylsulfanylethyl)benzamide
CID 103979113
2-bromo-N-(3-chloropropyl)-5-methylbenzamide
CID 81111537
2-amino-N-(2-phenylsulfanylethyl)benzamide
CID 60977100
2-hydroxy-N-(2-phenylsulfanylethyl)benzamide
CID 27887658
2-bromo-N-hexyl-5-methylbenzamide
CID 80980200
N-(4-aminobutyl)-2-bromo-5-methylbenzamide
CID 81109723
2-bromo-5-methyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 80957927
2-bromo-N-(6-hydroxyhexyl)-5-methylbenzamide
CID 103918853

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-N-(2-phenylsulfanylethyl)benzamide?
The IUPAC name of 2-bromo-5-methyl-N-(2-phenylsulfanylethyl)benzamide (CID 80965861) is 2-bromo-5-methyl-N-(2-phenylsulfanylethyl)benzamide.
What is the SMILES notation for 2-bromo-5-methyl-N-(2-phenylsulfanylethyl)benzamide?
The canonical SMILES for 2-bromo-5-methyl-N-(2-phenylsulfanylethyl)benzamide is Cc1ccc(Br)c(C(=O)NCCSc2ccccc2)c1.
What is the InChIKey of 2-bromo-5-methyl-N-(2-phenylsulfanylethyl)benzamide?
The InChIKey is AQRNLNOTOFCQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS/c1-12-7-8-15(17)14(11-12)16(19)18-9-10-20-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,18,19).
What are the key properties of 2-bromo-5-methyl-N-(2-phenylsulfanylethyl)benzamide?
2-bromo-5-methyl-N-(2-phenylsulfanylethyl)benzamide has a molecular weight of 350.28 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-N-(2-phenylsulfanylethyl)benzamide is sourced from PubChem (CID 80965861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).