1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-yl]ethanamine

C13H17BrF2N2O2S — CID 119984491

IUPAC1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-yl]ethanamine
SMILESCC(N)C1CCCN(S(=O)(=O)c2cc(Br)c(F)cc2F)C1
InChIInChI=1S/C13H17BrF2N2O2S/c1-8(17)9-3-2-4-18(7-9)21(19,20)13-5-10(14)11(15)6-12(13)16/h5-6,8-9H,2-4,7,17H2,1H3
InChIKeyUYQNBUBORZWMEQ-UHFFFAOYSA-N
MW383.26 g/mol
LogP2.48
Rot. Bonds3

About 1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-yl]ethanamine

1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-yl]ethanamine (PubChem CID 119984491) has the molecular formula C13H17BrF2N2O2S and a molecular weight of 383.26 g/mol. Its IUPAC name is 1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-yl]ethanamine
PubChem CID119984491
Molecular FormulaC13H17BrF2N2O2S
Molecular Weight383.26 g/mol
Exact Mass382.02
IUPAC Name1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-yl]ethanamine
SMILESCC(N)C1CCCN(S(=O)(=O)c2cc(Br)c(F)cc2F)C1
InChIInChI=1S/C13H17BrF2N2O2S/c1-8(17)9-3-2-4-18(7-9)21(19,20)13-5-10(14)11(15)6-12(13)16/h5-6,8-9H,2-4,7,17H2,1H3
InChIKeyUYQNBUBORZWMEQ-UHFFFAOYSA-N
XLogP2.48
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984585
(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-amine
CID 166174792
(1R)-1-[(3S)-1-(2,4,6-trifluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 129379188
1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710836
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984302
1-[1-(4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710828
(1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678246
1-[1-(2-fluoro-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120710910
(1R)-1-[(3R)-1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124557704
1-[1-(2-bromo-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984212
(1S)-1-[(3S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124690297
(1S)-1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124553884

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-yl]ethanamine?
The IUPAC name of 1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-yl]ethanamine (CID 119984491) is 1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-yl]ethanamine is CC(N)C1CCCN(S(=O)(=O)c2cc(Br)c(F)cc2F)C1.
What is the InChIKey of 1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-yl]ethanamine?
The InChIKey is UYQNBUBORZWMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2N2O2S/c1-8(17)9-3-2-4-18(7-9)21(19,20)13-5-10(14)11(15)6-12(13)16/h5-6,8-9H,2-4,7,17H2,1H3.
What are the key properties of 1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-yl]ethanamine?
1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-yl]ethanamine has a molecular weight of 383.26 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-yl]ethanamine is sourced from PubChem (CID 119984491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).