1-(2-bromo-4-methoxyphenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride

C13H20BrClN2O3S — CID 120715241

IUPAC1-(2-bromo-4-methoxyphenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
SMILESCNC1CCCN(S(=O)(=O)c2ccc(OC)cc2Br)C1.Cl
InChIInChI=1S/C13H19BrN2O3S.ClH/c1-15-10-4-3-7-16(9-10)20(17,18)13-6-5-11(19-2)8-12(13)14;/h5-6,8,10,15H,3-4,7,9H2,1-2H3;1H
InChIKeyLPZMUALCYIHPCY-UHFFFAOYSA-N
MW399.74 g/mol
LogP2.25
Rot. Bonds4

About 1-(2-bromo-4-methoxyphenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride

1-(2-bromo-4-methoxyphenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride (PubChem CID 120715241) has the molecular formula C13H20BrClN2O3S and a molecular weight of 399.74 g/mol. Its IUPAC name is 1-(2-bromo-4-methoxyphenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-(2-bromo-4-methoxyphenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
PubChem CID120715241
Molecular FormulaC13H20BrClN2O3S
Molecular Weight399.74 g/mol
Exact Mass398.01
IUPAC Name1-(2-bromo-4-methoxyphenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
SMILESCNC1CCCN(S(=O)(=O)c2ccc(OC)cc2Br)C1.Cl
InChIInChI=1S/C13H19BrN2O3S.ClH/c1-15-10-4-3-7-16(9-10)20(17,18)13-6-5-11(19-2)8-12(13)14;/h5-6,8,10,15H,3-4,7,9H2,1-2H3;1H
InChIKeyLPZMUALCYIHPCY-UHFFFAOYSA-N
XLogP2.25
TPSA58.64 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 ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethoxyphenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62534672
(3S)-1-(2-bromo-4-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 94475946
1-(2-bromo-4-methoxyphenyl)sulfonylpiperidin-3-amine
CID 120706073
1-(2-bromo-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714497
1-(2,4-dibromophenyl)sulfonyl-N-methylpyrrolidin-3-amine
CID 115300248
1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536928
1-(2-bromo-5-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980054
1-[2-bromo-5-(dimethylamino)phenyl]sulfonyl-N-methylpiperidin-3-amine
CID 120714828
3-methoxy-4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 120875940
1-(4-bromo-3-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715271
(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-methylpiperidin-3-amine
CID 124517202
1-(2,5-dichlorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536952

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methoxyphenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride?
The IUPAC name of 1-(2-bromo-4-methoxyphenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride (CID 120715241) is 1-(2-bromo-4-methoxyphenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride.
What is the SMILES notation for 1-(2-bromo-4-methoxyphenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride?
The canonical SMILES for 1-(2-bromo-4-methoxyphenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride is CNC1CCCN(S(=O)(=O)c2ccc(OC)cc2Br)C1.Cl.
What is the InChIKey of 1-(2-bromo-4-methoxyphenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride?
The InChIKey is LPZMUALCYIHPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S.ClH/c1-15-10-4-3-7-16(9-10)20(17,18)13-6-5-11(19-2)8-12(13)14;/h5-6,8,10,15H,3-4,7,9H2,1-2H3;1H.
What are the key properties of 1-(2-bromo-4-methoxyphenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride?
1-(2-bromo-4-methoxyphenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride has a molecular weight of 399.74 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methoxyphenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride is sourced from PubChem (CID 120715241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).