N-[[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride

C15H23BrClFN2O2S — CID 120711985

IUPACN-[[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
SMILESCCNCC1CCN(S(=O)(=O)c2cc(Br)c(F)cc2C)CC1.Cl
InChIInChI=1S/C15H22BrFN2O2S.ClH/c1-3-18-10-12-4-6-19(7-5-12)22(20,21)15-9-13(16)14(17)8-11(15)2;/h8-9,12,18H,3-7,10H2,1-2H3;1H
InChIKeyFGWXXNHBRONHRH-UHFFFAOYSA-N
MW429.78 g/mol
LogP3.33
Rot. Bonds5

About N-[[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride

N-[[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride (PubChem CID 120711985) has the molecular formula C15H23BrClFN2O2S and a molecular weight of 429.78 g/mol. Its IUPAC name is N-[[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
PubChem CID120711985
Molecular FormulaC15H23BrClFN2O2S
Molecular Weight429.78 g/mol
Exact Mass428.03
IUPAC NameN-[[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
SMILESCCNCC1CCN(S(=O)(=O)c2cc(Br)c(F)cc2C)CC1.Cl
InChIInChI=1S/C15H22BrFN2O2S.ClH/c1-3-18-10-12-4-6-19(7-5-12)22(20,21)15-9-13(16)14(17)8-11(15)2;/h8-9,12,18H,3-7,10H2,1-2H3;1H
InChIKeyFGWXXNHBRONHRH-UHFFFAOYSA-N
XLogP3.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.78
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120709723
N-[[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990644
N-[[1-(2-bromo-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990532
N-[[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990508
N-[[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 120712001
N-[[1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990240
N-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 119990592
1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperazine
CID 120706601
N-[[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 80546648
N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990512
N-[[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990650
1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978245

Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The IUPAC name of N-[[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride (CID 120711985) is N-[[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for N-[[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The canonical SMILES for N-[[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride is CCNCC1CCN(S(=O)(=O)c2cc(Br)c(F)cc2C)CC1.Cl.
What is the InChIKey of N-[[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The InChIKey is FGWXXNHBRONHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN2O2S.ClH/c1-3-18-10-12-4-6-19(7-5-12)22(20,21)15-9-13(16)14(17)8-11(15)2;/h8-9,12,18H,3-7,10H2,1-2H3;1H.
What are the key properties of N-[[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
N-[[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride has a molecular weight of 429.78 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 120711985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).