N-[[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine

C14H20BrFN2O2S — CID 120712001

IUPACN-[[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(S(=O)(=O)c2cccc(Br)c2F)CC1
InChIInChI=1S/C14H20BrFN2O2S/c1-2-17-10-11-6-8-18(9-7-11)21(19,20)13-5-3-4-12(15)14(13)16/h3-5,11,17H,2,6-10H2,1H3
InChIKeyLUDWXVUQSNYZGU-UHFFFAOYSA-N
MW379.30 g/mol
LogP2.60
Rot. Bonds5

About N-[[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine

N-[[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine (PubChem CID 120712001) has the molecular formula C14H20BrFN2O2S and a molecular weight of 379.30 g/mol. Its IUPAC name is N-[[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
PubChem CID120712001
Molecular FormulaC14H20BrFN2O2S
Molecular Weight379.30 g/mol
Exact Mass378.04
IUPAC NameN-[[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(S(=O)(=O)c2cccc(Br)c2F)CC1
InChIInChI=1S/C14H20BrFN2O2S/c1-2-17-10-11-6-8-18(9-7-11)21(19,20)13-5-3-4-12(15)14(13)16/h3-5,11,17H,2,6-10H2,1H3
InChIKeyLUDWXVUQSNYZGU-UHFFFAOYSA-N
XLogP2.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-amine
CID 120705916
N-[[1-(2-bromo-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990532
N-[[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 120711985
N-[[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990650
N-[[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990644
methyl 3-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride
CID 119990476
N-[(1-quinolin-8-ylsulfonylpiperidin-4-yl)methyl]ethanamine;hydrochloride
CID 119990230
3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 120712427
N-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990524
N-(cyclopropylmethyl)-1-(2-fluoro-3-methylphenyl)sulfonylpiperidin-4-amine
CID 120711454
N-[[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990508
N-[[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 80546648

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine (CID 120712001) is N-[[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine is CCNCC1CCN(S(=O)(=O)c2cccc(Br)c2F)CC1.
What is the InChIKey of N-[[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine?
The InChIKey is LUDWXVUQSNYZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O2S/c1-2-17-10-11-6-8-18(9-7-11)21(19,20)13-5-3-4-12(15)14(13)16/h3-5,11,17H,2,6-10H2,1H3.
What are the key properties of N-[[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine?
N-[[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine has a molecular weight of 379.30 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine is sourced from PubChem (CID 120712001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).