[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride

C13H20BrClN2O3S — CID 119963828

IUPAC[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
SMILESCOc1ccc(Br)c(S(=O)(=O)N2CCC(CN)CC2)c1.Cl
InChIInChI=1S/C13H19BrN2O3S.ClH/c1-19-11-2-3-12(14)13(8-11)20(17,18)16-6-4-10(9-15)5-7-16;/h2-3,8,10H,4-7,9,15H2,1H3;1H
InChIKeyLOSXHTQDDXEVLJ-UHFFFAOYSA-N
MW399.74 g/mol
LogP2.24
Rot. Bonds4

About [1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride

[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride (PubChem CID 119963828) has the molecular formula C13H20BrClN2O3S and a molecular weight of 399.74 g/mol. Its IUPAC name is [1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
PubChem CID119963828
Molecular FormulaC13H20BrClN2O3S
Molecular Weight399.74 g/mol
Exact Mass398.01
IUPAC Name[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
SMILESCOc1ccc(Br)c(S(=O)(=O)N2CCC(CN)CC2)c1.Cl
InChIInChI=1S/C13H19BrN2O3S.ClH/c1-19-11-2-3-12(14)13(8-11)20(17,18)16-6-4-10(9-15)5-7-16;/h2-3,8,10H,4-7,9,15H2,1H3;1H
InChIKeyLOSXHTQDDXEVLJ-UHFFFAOYSA-N
XLogP2.24
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.74
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-5-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980054
[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605335
1-[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119974856
[1-(2-chloro-5-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119971958
[(2S)-1-(2-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124688419
[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963757
[1-(2-bromophenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963995
4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 65206653
1-(2,5-dibromophenyl)sulfonyl-4-ethylpiperidine
CID 47306024
1-(2-bromo-4-methoxyphenyl)sulfonylpiperidin-3-amine
CID 120706073
1-[1-(2-chloro-5-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119974773
3-(aminomethyl)-N-(2-bromo-5-methoxyphenyl)piperidine-1-sulfonamide
CID 106067174

Frequently Asked Questions

What is the IUPAC name of [1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride?
The IUPAC name of [1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride (CID 119963828) is [1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride?
The canonical SMILES for [1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride is COc1ccc(Br)c(S(=O)(=O)N2CCC(CN)CC2)c1.Cl.
What is the InChIKey of [1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride?
The InChIKey is LOSXHTQDDXEVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S.ClH/c1-19-11-2-3-12(14)13(8-11)20(17,18)16-6-4-10(9-15)5-7-16;/h2-3,8,10H,4-7,9,15H2,1H3;1H.
What are the key properties of [1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride?
[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride has a molecular weight of 399.74 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride is sourced from PubChem (CID 119963828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).