1-[1-(2-bromo-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride

C14H22BrClN2O2S — CID 119984212

IUPAC1-[1-(2-bromo-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
SMILESCc1cccc(S(=O)(=O)N2CCCC(C(C)N)C2)c1Br.Cl
InChIInChI=1S/C14H21BrN2O2S.ClH/c1-10-5-3-7-13(14(10)15)20(18,19)17-8-4-6-12(9-17)11(2)16;/h3,5,7,11-12H,4,6,8-9,16H2,1-2H3;1H
InChIKeyQFLFUZTTYNMFGF-UHFFFAOYSA-N
MW397.77 g/mol
LogP2.93
Rot. Bonds3

About 1-[1-(2-bromo-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride

1-[1-(2-bromo-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride (PubChem CID 119984212) has the molecular formula C14H22BrClN2O2S and a molecular weight of 397.77 g/mol. Its IUPAC name is 1-[1-(2-bromo-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(2-bromo-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
PubChem CID119984212
Molecular FormulaC14H22BrClN2O2S
Molecular Weight397.77 g/mol
Exact Mass396.03
IUPAC Name1-[1-(2-bromo-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
SMILESCc1cccc(S(=O)(=O)N2CCCC(C(C)N)C2)c1Br.Cl
InChIInChI=1S/C14H21BrN2O2S.ClH/c1-10-5-3-7-13(14(10)15)20(18,19)17-8-4-6-12(9-17)11(2)16;/h3,5,7,11-12H,4,6,8-9,16H2,1-2H3;1H
InChIKeyQFLFUZTTYNMFGF-UHFFFAOYSA-N
XLogP2.93
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.77
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2-fluoro-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120710910
1-(2-bromo-3-methylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959471
1-[1-(4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710828
1-(1-naphthalen-1-ylsulfonylpiperidin-3-yl)ethanamine;hydrochloride
CID 119984364
(1S)-1-[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678233
(1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678246
(1S)-1-[(3S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124690297
1-[1-(2-phenylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984251
(1R)-1-[(3R)-1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124557704
1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984585
(1R)-1-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine
CID 124553883
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984215

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromo-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The IUPAC name of 1-[1-(2-bromo-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride (CID 119984212) is 1-[1-(2-bromo-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(2-bromo-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 1-[1-(2-bromo-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride is Cc1cccc(S(=O)(=O)N2CCCC(C(C)N)C2)c1Br.Cl.
What is the InChIKey of 1-[1-(2-bromo-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The InChIKey is QFLFUZTTYNMFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S.ClH/c1-10-5-3-7-13(14(10)15)20(18,19)17-8-4-6-12(9-17)11(2)16;/h3,5,7,11-12H,4,6,8-9,16H2,1-2H3;1H.
What are the key properties of 1-[1-(2-bromo-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
1-[1-(2-bromo-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride has a molecular weight of 397.77 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromo-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 119984212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).