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

C14H22BrClN2O2S — CID 119965556

IUPAC1-[1-(3-bromo-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
SMILESCc1c(Br)cccc1S(=O)(=O)N1CCCCC1C(C)N.Cl
InChIInChI=1S/C14H21BrN2O2S.ClH/c1-10-12(15)6-5-8-14(10)20(18,19)17-9-4-3-7-13(17)11(2)16;/h5-6,8,11,13H,3-4,7,9,16H2,1-2H3;1H
InChIKeyIEMIITLOSVPBBJ-UHFFFAOYSA-N
MW397.77 g/mol
LogP3.07
Rot. Bonds3

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

1-[1-(3-bromo-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride (PubChem CID 119965556) has the molecular formula C14H22BrClN2O2S and a molecular weight of 397.77 g/mol. Its IUPAC name is 1-[1-(3-bromo-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(3-bromo-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
PubChem CID119965556
Molecular FormulaC14H22BrClN2O2S
Molecular Weight397.77 g/mol
Exact Mass396.03
IUPAC Name1-[1-(3-bromo-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
SMILESCc1c(Br)cccc1S(=O)(=O)N1CCCCC1C(C)N.Cl
InChIInChI=1S/C14H21BrN2O2S.ClH/c1-10-12(15)6-5-8-14(10)20(18,19)17-9-4-3-7-13(17)11(2)16;/h5-6,8,11,13H,3-4,7,9,16H2,1-2H3;1H
InChIKeyIEMIITLOSVPBBJ-UHFFFAOYSA-N
XLogP3.07
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.77
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromo-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride?
The IUPAC name of 1-[1-(3-bromo-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride (CID 119965556) is 1-[1-(3-bromo-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(3-bromo-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride?
The canonical SMILES for 1-[1-(3-bromo-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride is Cc1c(Br)cccc1S(=O)(=O)N1CCCCC1C(C)N.Cl.
What is the InChIKey of 1-[1-(3-bromo-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride?
The InChIKey is IEMIITLOSVPBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S.ClH/c1-10-12(15)6-5-8-14(10)20(18,19)17-9-4-3-7-13(17)11(2)16;/h5-6,8,11,13H,3-4,7,9,16H2,1-2H3;1H.
What are the key properties of 1-[1-(3-bromo-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride?
1-[1-(3-bromo-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride has a molecular weight of 397.77 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromo-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride is sourced from PubChem (CID 119965556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).