[1-(4-bromo-3-fluorophenyl)sulfonyl-4-methylpiperidin-2-yl]methanamine

C13H18BrFN2O2S — CID 107650207

IUPAC[1-(4-bromo-3-fluorophenyl)sulfonyl-4-methylpiperidin-2-yl]methanamine
SMILESCC1CCN(S(=O)(=O)c2ccc(Br)c(F)c2)C(CN)C1
InChIInChI=1S/C13H18BrFN2O2S/c1-9-4-5-17(10(6-9)8-16)20(18,19)11-2-3-12(14)13(15)7-11/h2-3,7,9-10H,4-6,8,16H2,1H3
InChIKeyQLUOHBXBBVUROU-UHFFFAOYSA-N
MW365.27 g/mol
LogP2.34
Rot. Bonds3

About [1-(4-bromo-3-fluorophenyl)sulfonyl-4-methylpiperidin-2-yl]methanamine

[1-(4-bromo-3-fluorophenyl)sulfonyl-4-methylpiperidin-2-yl]methanamine (PubChem CID 107650207) has the molecular formula C13H18BrFN2O2S and a molecular weight of 365.27 g/mol. Its IUPAC name is [1-(4-bromo-3-fluorophenyl)sulfonyl-4-methylpiperidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-(4-bromo-3-fluorophenyl)sulfonyl-4-methylpiperidin-2-yl]methanamine
PubChem CID107650207
Molecular FormulaC13H18BrFN2O2S
Molecular Weight365.27 g/mol
Exact Mass364.03
IUPAC Name[1-(4-bromo-3-fluorophenyl)sulfonyl-4-methylpiperidin-2-yl]methanamine
SMILESCC1CCN(S(=O)(=O)c2ccc(Br)c(F)c2)C(CN)C1
InChIInChI=1S/C13H18BrFN2O2S/c1-9-4-5-17(10(6-9)8-16)20(18,19)11-2-3-12(14)13(15)7-11/h2-3,7,9-10H,4-6,8,16H2,1H3
InChIKeyQLUOHBXBBVUROU-UHFFFAOYSA-N
XLogP2.34
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 103441561
[1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidin-2-yl]methanamine
CID 103441530
[4-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidin-2-yl]methanamine
CID 103441467
[1-(2,5-difluorophenyl)sulfonyl-4-methylpiperidin-2-yl]methanamine
CID 103441489
1-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 103821543
1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 107649963
1-(4-bromo-3-fluorophenyl)sulfonyl-2,3,5-trimethylpiperidine
CID 107650396
1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylazepane
CID 113242607
[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 103828949
1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965451
[1-(3-bromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988723
1-(4-bromo-3-fluorophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 103697257

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-3-fluorophenyl)sulfonyl-4-methylpiperidin-2-yl]methanamine?
The IUPAC name of [1-(4-bromo-3-fluorophenyl)sulfonyl-4-methylpiperidin-2-yl]methanamine (CID 107650207) is [1-(4-bromo-3-fluorophenyl)sulfonyl-4-methylpiperidin-2-yl]methanamine.
What is the SMILES notation for [1-(4-bromo-3-fluorophenyl)sulfonyl-4-methylpiperidin-2-yl]methanamine?
The canonical SMILES for [1-(4-bromo-3-fluorophenyl)sulfonyl-4-methylpiperidin-2-yl]methanamine is CC1CCN(S(=O)(=O)c2ccc(Br)c(F)c2)C(CN)C1.
What is the InChIKey of [1-(4-bromo-3-fluorophenyl)sulfonyl-4-methylpiperidin-2-yl]methanamine?
The InChIKey is QLUOHBXBBVUROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2S/c1-9-4-5-17(10(6-9)8-16)20(18,19)11-2-3-12(14)13(15)7-11/h2-3,7,9-10H,4-6,8,16H2,1H3.
What are the key properties of [1-(4-bromo-3-fluorophenyl)sulfonyl-4-methylpiperidin-2-yl]methanamine?
[1-(4-bromo-3-fluorophenyl)sulfonyl-4-methylpiperidin-2-yl]methanamine has a molecular weight of 365.27 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-3-fluorophenyl)sulfonyl-4-methylpiperidin-2-yl]methanamine is sourced from PubChem (CID 107650207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).