2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride

C16H22BrClN2OS — CID 119636073

IUPAC2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
SMILESCc1cc(Br)ccc1SCC(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C16H21BrN2OS.ClH/c1-11-8-12(17)2-5-15(11)21-10-16(20)19-7-6-13-3-4-14(9-19)18-13;/h2,5,8,13-14,18H,3-4,6-7,9-10H2,1H3;1H
InChIKeySYUFPRWZDOEPRJ-UHFFFAOYSA-N
MW405.79 g/mol
LogP3.62
Rot. Bonds3

About 2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride

2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride (PubChem CID 119636073) has the molecular formula C16H22BrClN2OS and a molecular weight of 405.79 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
PubChem CID119636073
Molecular FormulaC16H22BrClN2OS
Molecular Weight405.79 g/mol
Exact Mass404.03
IUPAC Name2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
SMILESCc1cc(Br)ccc1SCC(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C16H21BrN2OS.ClH/c1-11-8-12(17)2-5-15(11)21-10-16(20)19-7-6-13-3-4-14(9-19)18-13;/h2,5,8,13-14,18H,3-4,6-7,9-10H2,1H3;1H
InChIKeySYUFPRWZDOEPRJ-UHFFFAOYSA-N
XLogP3.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.79
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride with MolForge

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Related Compounds

2-(4-bromo-2-methylphenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029886
2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60957029
2-(4-bromo-2-methylphenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119539427
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromo-2-methylphenyl)sulfanylethanone;hydrochloride
CID 120655926
1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 43239598
(3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81120263
2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
CID 60634872
(5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119635913
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
CID 119638608
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide;hydrochloride
CID 119456259
ethyl 4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazine-1-carboxylate
CID 55348247
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
CID 119638087

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride?
The IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride (CID 119636073) is 2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride is Cc1cc(Br)ccc1SCC(=O)N1CCC2CCC(C1)N2.Cl.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride?
The InChIKey is SYUFPRWZDOEPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2OS.ClH/c1-11-8-12(17)2-5-15(11)21-10-16(20)19-7-6-13-3-4-14(9-19)18-13;/h2,5,8,13-14,18H,3-4,6-7,9-10H2,1H3;1H.
What are the key properties of 2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride?
2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride has a molecular weight of 405.79 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride is sourced from PubChem (CID 119636073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).