1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride

C13H19BrCl2N2O2S — CID 120709705

IUPAC1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2ccc(Cl)cc2Br)CC1.Cl
InChIInChI=1S/C13H18BrClN2O2S.ClH/c1-16-9-10-4-6-17(7-5-10)20(18,19)13-3-2-11(15)8-12(13)14;/h2-3,8,10,16H,4-7,9H2,1H3;1H
InChIKeyJNYMMZKWBLPHHS-UHFFFAOYSA-N
MW418.18 g/mol
LogP3.14
Rot. Bonds4

About 1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride

1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride (PubChem CID 120709705) has the molecular formula C13H19BrCl2N2O2S and a molecular weight of 418.18 g/mol. Its IUPAC name is 1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
PubChem CID120709705
Molecular FormulaC13H19BrCl2N2O2S
Molecular Weight418.18 g/mol
Exact Mass415.97
IUPAC Name1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2ccc(Cl)cc2Br)CC1.Cl
InChIInChI=1S/C13H18BrClN2O2S.ClH/c1-16-9-10-4-6-17(7-5-10)20(18,19)13-3-2-11(15)8-12(13)14;/h2-3,8,10,16H,4-7,9H2,1H3;1H
InChIKeyJNYMMZKWBLPHHS-UHFFFAOYSA-N
XLogP3.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.18
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120894056
1-[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120709723
1-[1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263879
1-[1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977678
1-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978265
1-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 63248386
1-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961191
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 119978143
N-[[1-(2-bromo-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990532
1-[1-(2,5-dibromothiophen-3-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 63248513
1-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61206042
(2-bromo-5-chlorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119546124

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride (CID 120709705) is 1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride is CNCC1CCN(S(=O)(=O)c2ccc(Cl)cc2Br)CC1.Cl.
What is the InChIKey of 1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is JNYMMZKWBLPHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2O2S.ClH/c1-16-9-10-4-6-17(7-5-10)20(18,19)13-3-2-11(15)8-12(13)14;/h2-3,8,10,16H,4-7,9H2,1H3;1H.
What are the key properties of 1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride?
1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 418.18 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 120709705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).