1-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]ethanamine;hydrochloride

C15H24BrClN2O2S — CID 119920924

IUPAC1-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCN(CCS(=O)(=O)c2ccc(Br)cc2)CC1.Cl
InChIInChI=1S/C15H23BrN2O2S.ClH/c1-12(17)13-6-8-18(9-7-13)10-11-21(19,20)15-4-2-14(16)3-5-15;/h2-5,12-13H,6-11,17H2,1H3;1H
InChIKeyHWLBXESDBAVNTQ-UHFFFAOYSA-N
MW411.79 g/mol
LogP2.70
Rot. Bonds5

About 1-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]ethanamine;hydrochloride

1-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]ethanamine;hydrochloride (PubChem CID 119920924) has the molecular formula C15H24BrClN2O2S and a molecular weight of 411.79 g/mol. Its IUPAC name is 1-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]ethanamine;hydrochloride
PubChem CID119920924
Molecular FormulaC15H24BrClN2O2S
Molecular Weight411.79 g/mol
Exact Mass410.04
IUPAC Name1-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCN(CCS(=O)(=O)c2ccc(Br)cc2)CC1.Cl
InChIInChI=1S/C15H23BrN2O2S.ClH/c1-12(17)13-6-8-18(9-7-13)10-11-21(19,20)15-4-2-14(16)3-5-15;/h2-5,12-13H,6-11,17H2,1H3;1H
InChIKeyHWLBXESDBAVNTQ-UHFFFAOYSA-N
XLogP2.70
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.79
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-2-yl]ethanamine;hydrochloride
CID 119912042
1-[1-(2-ethylsulfonylethyl)piperidin-4-yl]ethanamine
CID 63597306
1-[2-(4-bromophenyl)sulfonylethyl]-3-methylpiperidin-4-ol
CID 114681390
1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid
CID 63031361
(3R)-1-[2-(4-bromophenyl)sulfonylethyl]piperidin-3-ol
CID 94156277
1-[1-[2-(4-chlorophenyl)sulfonylethyl]pyrrolidin-3-yl]ethanol
CID 115966792
1-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepane
CID 43162521
1-[1-(4-ethylsulfonylphenyl)pyrrolidin-3-yl]ethanamine
CID 103976690
(3S)-1-[2-(4-bromophenyl)sulfonylethyl]piperidine-3-carboxamide
CID 9305070
(9aS)-2-[2-(4-bromophenyl)sulfonylethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124779737
[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-3-yl]methanol
CID 60642353
1-[1-[1-(4-bromophenyl)ethyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920985

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]ethanamine;hydrochloride?
The IUPAC name of 1-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]ethanamine;hydrochloride (CID 119920924) is 1-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]ethanamine;hydrochloride?
The canonical SMILES for 1-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]ethanamine;hydrochloride is CC(N)C1CCN(CCS(=O)(=O)c2ccc(Br)cc2)CC1.Cl.
What is the InChIKey of 1-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]ethanamine;hydrochloride?
The InChIKey is HWLBXESDBAVNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2S.ClH/c1-12(17)13-6-8-18(9-7-13)10-11-21(19,20)15-4-2-14(16)3-5-15;/h2-5,12-13H,6-11,17H2,1H3;1H.
What are the key properties of 1-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]ethanamine;hydrochloride?
1-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]ethanamine;hydrochloride has a molecular weight of 411.79 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]ethanamine;hydrochloride is sourced from PubChem (CID 119920924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).