2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide

C16H17BrN2OS — CID 51162015

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide
SMILESCc1cc(SCC(=O)NCc2ccncc2)c(C)cc1Br
InChIInChI=1S/C16H17BrN2OS/c1-11-8-15(12(2)7-14(11)17)21-10-16(20)19-9-13-3-5-18-6-4-13/h3-8H,9-10H2,1-2H3,(H,19,20)
InChIKeyHMRQQZGWDIYLJJ-UHFFFAOYSA-N
MW365.30 g/mol
LogP3.87
Rot. Bonds5

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 51162015) has the molecular formula C16H17BrN2OS and a molecular weight of 365.30 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide
PubChem CID51162015
Molecular FormulaC16H17BrN2OS
Molecular Weight365.30 g/mol
Exact Mass364.02
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide
SMILESCc1cc(SCC(=O)NCc2ccncc2)c(C)cc1Br
InChIInChI=1S/C16H17BrN2OS/c1-11-8-15(12(2)7-14(11)17)21-10-16(20)19-9-13-3-5-18-6-4-13/h3-8H,9-10H2,1-2H3,(H,19,20)
InChIKeyHMRQQZGWDIYLJJ-UHFFFAOYSA-N
XLogP3.87
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 37312156
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-N-propan-2-ylacetamide
CID 27743350
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-3-methylbutyl)acetamide
CID 115701663
2-phenylsulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 801588
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-pyridin-2-ylacetamide
CID 154775237
N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 119496004
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1H-pyrazol-5-yl)acetamide
CID 47388358
N-[2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]ethyl]benzamide
CID 38202282
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 56535832
N-(4-acetamidophenyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 26499660
2-[[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]methyl]butanoic acid
CID 65219184
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 78784613

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide (CID 51162015) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide is Cc1cc(SCC(=O)NCc2ccncc2)c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is HMRQQZGWDIYLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2OS/c1-11-8-15(12(2)7-14(11)17)21-10-16(20)19-9-13-3-5-18-6-4-13/h3-8H,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 365.30 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 51162015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).