2-(2-bromo-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide

C16H18BrN3O3S2 — CID 2276018

IUPAC2-(2-bromo-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSc1ccccn1)c1ccccc1Br
InChIInChI=1S/C16H18BrN3O3S2/c1-25(22,23)20(14-7-3-2-6-13(14)17)12-15(21)18-10-11-24-16-8-4-5-9-19-16/h2-9H,10-12H2,1H3,(H,18,21)
InChIKeyNHUABDFXYRQHJS-UHFFFAOYSA-N
MW444.38 g/mol
LogP2.52
Rot. Bonds8

About 2-(2-bromo-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide

2-(2-bromo-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide (PubChem CID 2276018) has the molecular formula C16H18BrN3O3S2 and a molecular weight of 444.38 g/mol. Its IUPAC name is 2-(2-bromo-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-(2-bromo-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
PubChem CID2276018
Molecular FormulaC16H18BrN3O3S2
Molecular Weight444.38 g/mol
Exact Mass443.00
IUPAC Name2-(2-bromo-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSc1ccccn1)c1ccccc1Br
InChIInChI=1S/C16H18BrN3O3S2/c1-25(22,23)20(14-7-3-2-6-13(14)17)12-15(21)18-10-11-24-16-8-4-5-9-19-16/h2-9H,10-12H2,1H3,(H,18,21)
InChIKeyNHUABDFXYRQHJS-UHFFFAOYSA-N
XLogP2.52
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-N-methylsulfonylanilino)-N-(2-tert-butylsulfanylethyl)acetamide
CID 2286940
2-[N-(benzenesulfonyl)-2-methylanilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide
CID 2266421
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
CID 51342792
2-(2-bromo-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126033010
N-(3-benzylsulfanylpropyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 30223972
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
CID 51343913
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
CID 51344639
2-(2-ethyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 51342626
2-(2-bromo-N-methylsulfonylanilino)-N-butan-2-ylacetamide
CID 47409304
2-(2-bromo-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 1348545
2-(2-methoxy-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 2261372
2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30223990

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide?
The IUPAC name of 2-(2-bromo-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide (CID 2276018) is 2-(2-bromo-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide.
What is the SMILES notation for 2-(2-bromo-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide?
The canonical SMILES for 2-(2-bromo-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide is CS(=O)(=O)N(CC(=O)NCCSc1ccccn1)c1ccccc1Br.
What is the InChIKey of 2-(2-bromo-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide?
The InChIKey is NHUABDFXYRQHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3S2/c1-25(22,23)20(14-7-3-2-6-13(14)17)12-15(21)18-10-11-24-16-8-4-5-9-19-16/h2-9H,10-12H2,1H3,(H,18,21).
What are the key properties of 2-(2-bromo-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide?
2-(2-bromo-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide has a molecular weight of 444.38 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-N-methylsulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide is sourced from PubChem (CID 2276018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).