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

C14H21BrClFN2O2S — CID 119990644

IUPACN-[[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
SMILESCCNCC1CCN(S(=O)(=O)c2ccc(Br)c(F)c2)CC1.Cl
InChIInChI=1S/C14H20BrFN2O2S.ClH/c1-2-17-10-11-5-7-18(8-6-11)21(19,20)12-3-4-13(15)14(16)9-12;/h3-4,9,11,17H,2,5-8,10H2,1H3;1H
InChIKeyQMMJAKDOWDGZFB-UHFFFAOYSA-N
MW415.76 g/mol
LogP3.02
Rot. Bonds5

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

N-[[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride (PubChem CID 119990644) has the molecular formula C14H21BrClFN2O2S and a molecular weight of 415.76 g/mol. Its IUPAC name is N-[[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
PubChem CID119990644
Molecular FormulaC14H21BrClFN2O2S
Molecular Weight415.76 g/mol
Exact Mass414.02
IUPAC NameN-[[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
SMILESCCNCC1CCN(S(=O)(=O)c2ccc(Br)c(F)c2)CC1.Cl
InChIInChI=1S/C14H20BrFN2O2S.ClH/c1-2-17-10-11-5-7-18(8-6-11)21(19,20)12-3-4-13(15)14(16)9-12;/h3-4,9,11,17H,2,5-8,10H2,1H3;1H
InChIKeyQMMJAKDOWDGZFB-UHFFFAOYSA-N
XLogP3.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.76
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-fluorophenyl]methanesulfonamide;hydrochloride
CID 119990495
N-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamine
CID 120711972
2-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride
CID 120718475
N-[[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 120711985
N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990721
N-[[1-(2-bromo-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990532
N-[[1-(3-chloro-4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 120712006
2-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]acetic acid
CID 106703051
1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961329
[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 103828949
N-[[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 120712001
5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione
CID 119990661

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The IUPAC name of N-[[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride (CID 119990644) is N-[[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for N-[[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The canonical SMILES for N-[[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride is CCNCC1CCN(S(=O)(=O)c2ccc(Br)c(F)c2)CC1.Cl.
What is the InChIKey of N-[[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The InChIKey is QMMJAKDOWDGZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O2S.ClH/c1-2-17-10-11-5-7-18(8-6-11)21(19,20)12-3-4-13(15)14(16)9-12;/h3-4,9,11,17H,2,5-8,10H2,1H3;1H.
What are the key properties of N-[[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
N-[[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride has a molecular weight of 415.76 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 119990644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).