1-(5-bromofuran-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine

C12H19BrN2O3S — CID 105011114

IUPAC1-(5-bromofuran-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
SMILESCS(=O)(=O)N1CCCC(CC(N)c2ccc(Br)o2)C1
InChIInChI=1S/C12H19BrN2O3S/c1-19(16,17)15-6-2-3-9(8-15)7-10(14)11-4-5-12(13)18-11/h4-5,9-10H,2-3,6-8,14H2,1H3
InChIKeyXMZIJFLWKOVAFJ-UHFFFAOYSA-N
MW351.27 g/mol
LogP2.10
Rot. Bonds4

About 1-(5-bromofuran-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine

1-(5-bromofuran-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine (PubChem CID 105011114) has the molecular formula C12H19BrN2O3S and a molecular weight of 351.27 g/mol. Its IUPAC name is 1-(5-bromofuran-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine.

Molecular Properties

Compound Name1-(5-bromofuran-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
PubChem CID105011114
Molecular FormulaC12H19BrN2O3S
Molecular Weight351.27 g/mol
Exact Mass350.03
IUPAC Name1-(5-bromofuran-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
SMILESCS(=O)(=O)N1CCCC(CC(N)c2ccc(Br)o2)C1
InChIInChI=1S/C12H19BrN2O3S/c1-19(16,17)15-6-2-3-9(8-15)7-10(14)11-4-5-12(13)18-11/h4-5,9-10H,2-3,6-8,14H2,1H3
InChIKeyXMZIJFLWKOVAFJ-UHFFFAOYSA-N
XLogP2.10
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methylsulfonylpiperidin-3-yl)-1-phenylethanamine
CID 79610284
1-(2-methylpyrazol-3-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 105167008
2-(1-methylsulfonylpiperidin-3-yl)-1-pyrimidin-2-ylethanamine
CID 79610285
1-(2-ethylphenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 105011134
1-(2,6-dimethyl-3-pyridinyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 105166956
1-(2,5-difluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79612441
1-(2,5-dichlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 105011096
1-(5-chlorofuran-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
CID 106693883
1-(3-chloro-4-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79612155
1-cyclopropyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79609568
1-(5-ethylfuran-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
CID 79613154
1-(3-ethyl-2-pyridinyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 82732453

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromofuran-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine?
The IUPAC name of 1-(5-bromofuran-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine (CID 105011114) is 1-(5-bromofuran-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine.
What is the SMILES notation for 1-(5-bromofuran-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine?
The canonical SMILES for 1-(5-bromofuran-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine is CS(=O)(=O)N1CCCC(CC(N)c2ccc(Br)o2)C1.
What is the InChIKey of 1-(5-bromofuran-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine?
The InChIKey is XMZIJFLWKOVAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O3S/c1-19(16,17)15-6-2-3-9(8-15)7-10(14)11-4-5-12(13)18-11/h4-5,9-10H,2-3,6-8,14H2,1H3.
What are the key properties of 1-(5-bromofuran-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine?
1-(5-bromofuran-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine has a molecular weight of 351.27 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromofuran-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine is sourced from PubChem (CID 105011114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).