1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride

C13H19BrClFN2O2S — CID 119965451

IUPAC1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCCCN1S(=O)(=O)c1ccc(Br)c(F)c1.Cl
InChIInChI=1S/C13H18BrFN2O2S.ClH/c1-9(16)13-4-2-3-7-17(13)20(18,19)10-5-6-11(14)12(15)8-10;/h5-6,8-9,13H,2-4,7,16H2,1H3;1H
InChIKeyZQXJKUPKFYXNFS-UHFFFAOYSA-N
MW401.73 g/mol
LogP2.90
Rot. Bonds3

About 1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride

1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride (PubChem CID 119965451) has the molecular formula C13H19BrClFN2O2S and a molecular weight of 401.73 g/mol. Its IUPAC name is 1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
PubChem CID119965451
Molecular FormulaC13H19BrClFN2O2S
Molecular Weight401.73 g/mol
Exact Mass400.00
IUPAC Name1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCCCN1S(=O)(=O)c1ccc(Br)c(F)c1.Cl
InChIInChI=1S/C13H18BrFN2O2S.ClH/c1-9(16)13-4-2-3-7-17(13)20(18,19)10-5-6-11(14)12(15)8-10;/h5-6,8-9,13H,2-4,7,16H2,1H3;1H
InChIKeyZQXJKUPKFYXNFS-UHFFFAOYSA-N
XLogP2.90
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.73
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-2-yl]ethanamine
CID 63254819
5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorobenzonitrile;hydrochloride
CID 119965338
1-[1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonylpiperidin-2-yl]ethanamine
CID 120999576
1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylazepane
CID 113242607
1-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-2-yl]ethanamine;hydrochloride
CID 119965309
1-[1-(3-fluoro-5-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965497
3-[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonylbenzenesulfonamide
CID 125118493
1-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-2-yl]ethanamine
CID 63255080
1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965265
1-[1-(3-chlorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965267
5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,N,2-trimethylaniline;hydrochloride
CID 119965410
1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine
CID 120762879

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride?
The IUPAC name of 1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride (CID 119965451) is 1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride?
The canonical SMILES for 1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride is CC(N)C1CCCCN1S(=O)(=O)c1ccc(Br)c(F)c1.Cl.
What is the InChIKey of 1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride?
The InChIKey is ZQXJKUPKFYXNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2S.ClH/c1-9(16)13-4-2-3-7-17(13)20(18,19)10-5-6-11(14)12(15)8-10;/h5-6,8-9,13H,2-4,7,16H2,1H3;1H.
What are the key properties of 1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride?
1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride has a molecular weight of 401.73 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride is sourced from PubChem (CID 119965451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).