2-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride

C14H22BrClN2O3S — CID 120727155

IUPAC2-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCCC(CCN)C1.Cl
InChIInChI=1S/C14H21BrN2O3S.ClH/c1-20-13-5-4-12(15)9-14(13)21(18,19)17-8-2-3-11(10-17)6-7-16;/h4-5,9,11H,2-3,6-8,10,16H2,1H3;1H
InChIKeyNMVZIRNQQLECIL-UHFFFAOYSA-N
MW413.77 g/mol
LogP2.63
Rot. Bonds5

About 2-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride

2-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride (PubChem CID 120727155) has the molecular formula C14H22BrClN2O3S and a molecular weight of 413.77 g/mol. Its IUPAC name is 2-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
PubChem CID120727155
Molecular FormulaC14H22BrClN2O3S
Molecular Weight413.77 g/mol
Exact Mass412.02
IUPAC Name2-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCCC(CCN)C1.Cl
InChIInChI=1S/C14H21BrN2O3S.ClH/c1-20-13-5-4-12(15)9-14(13)21(18,19)17-8-2-3-11(10-17)6-7-16;/h4-5,9,11H,2-3,6-8,10,16H2,1H3;1H
InChIKeyNMVZIRNQQLECIL-UHFFFAOYSA-N
XLogP2.63
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.77
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963757
1-[1-(5-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977607
2-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride
CID 120718293
[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 43589701
4-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-1,4-oxazepane
CID 62967481
2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120727112
2-[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120894317
1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119979931
1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperazine
CID 65449942
1-(2-methoxy-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120998796
(3S)-1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperidine
CID 27211044
1-(5-bromo-2-methoxyphenyl)sulfonyl-4,4-dimethylpiperidine
CID 62922390

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The IUPAC name of 2-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride (CID 120727155) is 2-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 2-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride is COc1ccc(Br)cc1S(=O)(=O)N1CCCC(CCN)C1.Cl.
What is the InChIKey of 2-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The InChIKey is NMVZIRNQQLECIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S.ClH/c1-20-13-5-4-12(15)9-14(13)21(18,19)17-8-2-3-11(10-17)6-7-16;/h4-5,9,11H,2-3,6-8,10,16H2,1H3;1H.
What are the key properties of 2-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
2-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride has a molecular weight of 413.77 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 120727155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).