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

C14H22BrClN2O3S — CID 120710916

IUPAC1-[1-(3-bromo-5-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
SMILESCOc1cc(Br)cc(S(=O)(=O)N2CCCC(C(C)N)C2)c1.Cl
InChIInChI=1S/C14H21BrN2O3S.ClH/c1-10(16)11-4-3-5-17(9-11)21(18,19)14-7-12(15)6-13(8-14)20-2;/h6-8,10-11H,3-5,9,16H2,1-2H3;1H
InChIKeyLDBQYVWXHXXQDS-UHFFFAOYSA-N
MW413.77 g/mol
LogP2.63
Rot. Bonds4

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

1-[1-(3-bromo-5-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride (PubChem CID 120710916) has the molecular formula C14H22BrClN2O3S and a molecular weight of 413.77 g/mol. Its IUPAC name is 1-[1-(3-bromo-5-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(3-bromo-5-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
PubChem CID120710916
Molecular FormulaC14H22BrClN2O3S
Molecular Weight413.77 g/mol
Exact Mass412.02
IUPAC Name1-[1-(3-bromo-5-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
SMILESCOc1cc(Br)cc(S(=O)(=O)N2CCCC(C(C)N)C2)c1.Cl
InChIInChI=1S/C14H21BrN2O3S.ClH/c1-10(16)11-4-3-5-17(9-11)21(18,19)14-7-12(15)6-13(8-14)20-2;/h6-8,10-11H,3-5,9,16H2,1-2H3;1H
InChIKeyLDBQYVWXHXXQDS-UHFFFAOYSA-N
XLogP2.63
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

dimethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
CID 119984455
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984215
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 55257807
1-[1-(4-ethylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984263
1-[1-(4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710828
(1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678246
1-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-3-yl]ethanamine;hydrochloride
CID 119984380
1-[1-(2,6-dimethoxyphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710896
(1R)-1-[(3R)-1-(4-ethylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124684747
1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 86813045
(1S)-1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124553884
4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzamide;hydrochloride
CID 119984385

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromo-5-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The IUPAC name of 1-[1-(3-bromo-5-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride (CID 120710916) is 1-[1-(3-bromo-5-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(3-bromo-5-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 1-[1-(3-bromo-5-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride is COc1cc(Br)cc(S(=O)(=O)N2CCCC(C(C)N)C2)c1.Cl.
What is the InChIKey of 1-[1-(3-bromo-5-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The InChIKey is LDBQYVWXHXXQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S.ClH/c1-10(16)11-4-3-5-17(9-11)21(18,19)14-7-12(15)6-13(8-14)20-2;/h6-8,10-11H,3-5,9,16H2,1-2H3;1H.
What are the key properties of 1-[1-(3-bromo-5-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
1-[1-(3-bromo-5-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride has a molecular weight of 413.77 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromo-5-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 120710916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).